4-[(3-cyano-2-oxo-1-pyridinyl)methyl]benzoic acid

C14H10N2O3 — CID 107017483

IUPAC4-[(3-cyano-2-oxo-1-pyridinyl)methyl]benzoic acid
SMILESN#Cc1cccn(Cc2ccc(C(=O)O)cc2)c1=O
InChIInChI=1S/C14H10N2O3/c15-8-12-2-1-7-16(13(12)17)9-10-3-5-11(6-4-10)14(18)19/h1-7H,9H2,(H,18,19)
InChIKeyHYKUMCNPHPFOBM-UHFFFAOYSA-N
MW254.25 g/mol
LogP1.47
Rot. Bonds3

About 4-[(3-cyano-2-oxo-1-pyridinyl)methyl]benzoic acid

4-[(3-cyano-2-oxo-1-pyridinyl)methyl]benzoic acid (PubChem CID 107017483) has the molecular formula C14H10N2O3 and a molecular weight of 254.25 g/mol. Its IUPAC name is 4-[(3-cyano-2-oxo-1-pyridinyl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(3-cyano-2-oxo-1-pyridinyl)methyl]benzoic acid
PubChem CID107017483
Molecular FormulaC14H10N2O3
Molecular Weight254.25 g/mol
Exact Mass254.07
IUPAC Name4-[(3-cyano-2-oxo-1-pyridinyl)methyl]benzoic acid
SMILESN#Cc1cccn(Cc2ccc(C(=O)O)cc2)c1=O
InChIInChI=1S/C14H10N2O3/c15-8-12-2-1-7-16(13(12)17)9-10-3-5-11(6-4-10)14(18)19/h1-7H,9H2,(H,18,19)
InChIKeyHYKUMCNPHPFOBM-UHFFFAOYSA-N
XLogP1.47
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-cyano-2-oxo-1-pyridinyl)methyl]benzoic acid?
The IUPAC name of 4-[(3-cyano-2-oxo-1-pyridinyl)methyl]benzoic acid (CID 107017483) is 4-[(3-cyano-2-oxo-1-pyridinyl)methyl]benzoic acid.
What is the SMILES notation for 4-[(3-cyano-2-oxo-1-pyridinyl)methyl]benzoic acid?
The canonical SMILES for 4-[(3-cyano-2-oxo-1-pyridinyl)methyl]benzoic acid is N#Cc1cccn(Cc2ccc(C(=O)O)cc2)c1=O.
What is the InChIKey of 4-[(3-cyano-2-oxo-1-pyridinyl)methyl]benzoic acid?
The InChIKey is HYKUMCNPHPFOBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O3/c15-8-12-2-1-7-16(13(12)17)9-10-3-5-11(6-4-10)14(18)19/h1-7H,9H2,(H,18,19).
What are the key properties of 4-[(3-cyano-2-oxo-1-pyridinyl)methyl]benzoic acid?
4-[(3-cyano-2-oxo-1-pyridinyl)methyl]benzoic acid has a molecular weight of 254.25 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-cyano-2-oxo-1-pyridinyl)methyl]benzoic acid is sourced from PubChem (CID 107017483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).