MolDraw › 3D molecule models › Niacin structure
Niacin structure and 3D model (C6H5NO2)
Niacin (nicotinic acid) is a pyridine ring with a carboxylic acid group at the 3-position. It is one of the simplest vitamins.
Drag to rotate · pinch or scroll to zoom. 3D coordinates: computed with RDKit (ETKDG conformer, force-field optimised).
Niacin at a glance
| Formula | C6H5NO2 |
|---|---|
| Molar mass | 123.11 g/mol |
| IUPAC name | pyridine-3-carboxylic acid |
| Atoms / bonds | 14 / 14 |
| H-bond donors / acceptors | 1 / 2 |
| logP (estimated) | 0.8 |
| SMILES | C1=CC(=CN=C1)C(=O)O |
| InChIKey | PVNIIMVLHYAWGP-UHFFFAOYSA-N |
| PubChem | 938 |
What the 3D model of Niacin shows
The model contains 14 atoms (9 heavy atoms and 5 hydrogens) joined by 14 bonds; in ball-and-stick mode every stick is one bond, and double or aromatic bonds are drawn as multiple sticks. Switch to space-filling to see the molecule as its electron cloud, scaled to van der Waals radii: this is the shape other molecules actually "feel". It can donate 1 and accept 2 hydrogen bonds, and its estimated logP of 0.8 means it is fairly balanced between water and fat. Its topological polar surface area is 50 Ų.
Shape and bond angles
| Atom(s) | Geometry / hybridisation | Angles & lengths |
|---|---|---|
| ring atoms | Trigonal planar, sp²; aromatic ring | 120° |
| carboxylic acid carbon | Trigonal planar, sp² | ≈ 120° |
| ring N | sp², lone pair in the ring plane | ≈ 117° |
Is Niacin polar?
Yes. The ring nitrogen and the COOH group make it polar, and it dissolves in water, especially hot water.
Elemental composition of C6H5NO2
| Element | Atoms | Mass (g/mol) | Mass % |
|---|---|---|---|
| Carbon (C) | 6 | 72.066 | 58.54% |
| Hydrogen (H) | 5 | 5.040 | 4.09% |
| Nitrogen (N) | 1 | 14.007 | 11.38% |
| Oxygen (O) | 2 | 31.998 | 25.99% |
Calculated from IUPAC standard atomic weights. Check any formula with the molar mass calculator.
Uses of niacin
- Vitamin used to make NAD and NADP in the body
- Added to flour and cereals to prevent pellagra
- Used in some treatments for blood lipids
Interesting facts
- Niacin was first made by oxidising nicotine, which is why it was called nicotinic acid.
- The name niacin was chosen to avoid confusion with nicotine.
- Taking large amounts can cause a harmless but uncomfortable skin flush.
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Open MolDraw editorFrequently asked questions
What is the structure of Niacin?
Niacin (nicotinic acid) is a pyridine ring with a carboxylic acid group at the 3-position. It is one of the simplest vitamins. Its SMILES is C1=CC(=CN=C1)C(=O)O.
Is niacin the same as nicotine?
No. Niacin is a vitamin with a COOH group on a pyridine ring. It can be made from nicotine but has none of its effects.
What is niacinamide?
The amide of niacin (CONH₂ instead of COOH). It is another form of vitamin B3 and does not cause flushing.
What is the chemical formula and molar mass of Niacin?
Niacin is C6H5NO2 with a molar mass of 123.11 g/mol. It contains 14 atoms: 6 carbon, 5 hydrogen, 1 nitrogen, 2 oxygen.
What is the IUPAC name of Niacin?
The IUPAC name is pyridine-3-carboxylic acid.
How do I draw Niacin?
Open the MolDraw editor, paste the SMILES C1=CC(=CN=C1)C(=O)O or type "Niacin" in name search, and the structure is drawn for you. You can then export it as PNG, SVG, MOL or CDXML.