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

C14H12BrNO3 — CID 102766201

IUPAC3-bromo-4-[(4-methyl-2-oxo-1-pyridinyl)methyl]benzoic acid
SMILESCc1ccn(Cc2ccc(C(=O)O)cc2Br)c(=O)c1
InChIInChI=1S/C14H12BrNO3/c1-9-4-5-16(13(17)6-9)8-11-3-2-10(14(18)19)7-12(11)15/h2-7H,8H2,1H3,(H,18,19)
InChIKeyJVPYPYRXJUAJQR-UHFFFAOYSA-N
MW322.16 g/mol
LogP2.67
Rot. Bonds3

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

3-bromo-4-[(4-methyl-2-oxo-1-pyridinyl)methyl]benzoic acid (PubChem CID 102766201) has the molecular formula C14H12BrNO3 and a molecular weight of 322.16 g/mol. Its IUPAC name is 3-bromo-4-[(4-methyl-2-oxo-1-pyridinyl)methyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[(4-methyl-2-oxo-1-pyridinyl)methyl]benzoic acid
PubChem CID102766201
Molecular FormulaC14H12BrNO3
Molecular Weight322.16 g/mol
Exact Mass321.00
IUPAC Name3-bromo-4-[(4-methyl-2-oxo-1-pyridinyl)methyl]benzoic acid
SMILESCc1ccn(Cc2ccc(C(=O)O)cc2Br)c(=O)c1
InChIInChI=1S/C14H12BrNO3/c1-9-4-5-16(13(17)6-9)8-11-3-2-10(14(18)19)7-12(11)15/h2-7H,8H2,1H3,(H,18,19)
InChIKeyJVPYPYRXJUAJQR-UHFFFAOYSA-N
XLogP2.67
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.16
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-bromo-4-[(4-methyl-2-oxo-1-pyridinyl)methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(4-bromo-2-chlorophenyl)methyl]-4-methylpyridin-2-one
CID 115614073
3-bromo-4-[(6-oxopyridazin-1-yl)methyl]benzoic acid
CID 102766189
3-methyl-4-[(2-oxo-1-pyridinyl)methyl]benzoic acid
CID 114485600
3-bromo-4-[(5-chloroindol-1-yl)methyl]benzoic acid
CID 102766222
3-bromo-4-[(3,5-dimethylanilino)methyl]benzoic acid
CID 103235692
2-[4-[(4-methyl-2-oxo-1-pyridinyl)methyl]phenyl]acetic acid
CID 68750620
2-amino-6-[(4-methyl-2-oxo-1-pyridinyl)methyl]benzoic acid
CID 104824982
3-bromo-4-[(7-chloroindol-1-yl)methyl]benzoic acid
CID 103474202
[5-fluoro-2-[(4-methyl-2-oxo-1-pyridinyl)methyl]phenyl]boronic acid
CID 55153686
3-bromo-4-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]benzoic acid
CID 102766019
3-bromo-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoic acid
CID 104651144
1-[(4-chloro-2-fluorophenyl)methyl]-2-oxopyridine-4-carboxylic acid
CID 114850273

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(4-methyl-2-oxo-1-pyridinyl)methyl]benzoic acid?
The IUPAC name of 3-bromo-4-[(4-methyl-2-oxo-1-pyridinyl)methyl]benzoic acid (CID 102766201) is 3-bromo-4-[(4-methyl-2-oxo-1-pyridinyl)methyl]benzoic acid.
What is the SMILES notation for 3-bromo-4-[(4-methyl-2-oxo-1-pyridinyl)methyl]benzoic acid?
The canonical SMILES for 3-bromo-4-[(4-methyl-2-oxo-1-pyridinyl)methyl]benzoic acid is Cc1ccn(Cc2ccc(C(=O)O)cc2Br)c(=O)c1.
What is the InChIKey of 3-bromo-4-[(4-methyl-2-oxo-1-pyridinyl)methyl]benzoic acid?
The InChIKey is JVPYPYRXJUAJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO3/c1-9-4-5-16(13(17)6-9)8-11-3-2-10(14(18)19)7-12(11)15/h2-7H,8H2,1H3,(H,18,19).
What are the key properties of 3-bromo-4-[(4-methyl-2-oxo-1-pyridinyl)methyl]benzoic acid?
3-bromo-4-[(4-methyl-2-oxo-1-pyridinyl)methyl]benzoic acid has a molecular weight of 322.16 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(4-methyl-2-oxo-1-pyridinyl)methyl]benzoic acid is sourced from PubChem (CID 102766201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).