pyridine-3-carboxylate

C6H4NO2- — CID 937

IUPACpyridine-3-carboxylate
SMILESO=C([O-])c1cccnc1
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
LogP-0.55
Rot. Bonds1

About pyridine-3-carboxylate

pyridine-3-carboxylate (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 Namepyridine-3-carboxylate
PubChem CID937
Molecular FormulaC6H4NO2-
Molecular Weight122.10 g/mol
Exact Mass122.02
IUPAC Namepyridine-3-carboxylate
SMILESO=C([O-])c1cccnc1
InChIInChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)/p-1
InChIKeyPVNIIMVLHYAWGP-UHFFFAOYSA-M
XLogP-0.55
TPSA53.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.10
LogP ≤ 5-0.55
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 pyridine-3-carboxylate?
The IUPAC name of pyridine-3-carboxylate (CID 937) is pyridine-3-carboxylate.
What is the SMILES notation for pyridine-3-carboxylate?
The canonical SMILES for pyridine-3-carboxylate is O=C([O-])c1cccnc1.
What is the InChIKey of pyridine-3-carboxylate?
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 pyridine-3-carboxylate?
pyridine-3-carboxylate has a molecular weight of 122.10 g/mol, XLogP of -0.55, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyridine-3-carboxylate is sourced from PubChem (CID 937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).