Nicotinate

C6H4NO2- — CID 937

IUPACpyridine-3-carboxylate
SMILESC1=CC(=CN=C1)C(=O)[O-]
InChIInChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)/p-1
InChIKeyPVNIIMVLHYAWGP-UHFFFAOYSA-M
MW122.10 g/mol
LogP0.90
Rot. Bonds

About Nicotinate

Nicotinate (PubChem CID 937) has the molecular formula C6H4NO2- and a molecular weight of 122.10 g/mol. Its IUPAC name is pyridine-3-carboxylate.

Molecular Properties

Compound NameNicotinate
PubChem CID937
Molecular FormulaC6H4NO2-
Molecular Weight122.10 g/mol
Exact Mass122.02
IUPAC Namepyridine-3-carboxylate
SMILESC1=CC(=CN=C1)C(=O)[O-]
InChIInChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)/p-1
InChIKeyPVNIIMVLHYAWGP-UHFFFAOYSA-M
XLogP0.90
TPSA53.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity108

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.10
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Nicotinic Acid
CID 938
Quinolinic Acid
CID 1066
Trigonelline
CID 5570
Methyl Nicotinate
CID 7151
6-Chloronicotinic acid
CID 79222
Isonicotinic Acid
CID 5922
3-Pyridinecarboxaldehyde
CID 10371
3-Acetylpyridine
CID 9589
Ethyl Nicotinate
CID 69188
Benzyl Nicotinate
CID 7191
2,5-Pyridinedicarboxylic acid
CID 7493
2-Butoxyethyl 3-pyridinecarboxylate
CID 14866

Frequently Asked Questions

What is the IUPAC name of Nicotinate?
The IUPAC name of Nicotinate (CID 937) is pyridine-3-carboxylate.
What is the SMILES notation for Nicotinate?
The canonical SMILES for Nicotinate is C1=CC(=CN=C1)C(=O)[O-].
What is the InChIKey of Nicotinate?
The InChIKey is PVNIIMVLHYAWGP-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)/p-1.
What are the key properties of Nicotinate?
Nicotinate has a molecular weight of 122.10 g/mol, XLogP of 0.90, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Nicotinate is sourced from PubChem (CID 937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).