4-[(5-bromo-3-methyl-2-oxo-1-pyridinyl)methyl]benzoic acid

C14H12BrNO3 — CID 83131010

IUPAC4-[(5-bromo-3-methyl-2-oxo-1-pyridinyl)methyl]benzoic acid
SMILESCc1cc(Br)cn(Cc2ccc(C(=O)O)cc2)c1=O
InChIInChI=1S/C14H12BrNO3/c1-9-6-12(15)8-16(13(9)17)7-10-2-4-11(5-3-10)14(18)19/h2-6,8H,7H2,1H3,(H,18,19)
InChIKeyISUYQLJKOVBOHW-UHFFFAOYSA-N
MW322.16 g/mol
LogP2.67
Rot. Bonds3

About 4-[(5-bromo-3-methyl-2-oxo-1-pyridinyl)methyl]benzoic acid

4-[(5-bromo-3-methyl-2-oxo-1-pyridinyl)methyl]benzoic acid (PubChem CID 83131010) has the molecular formula C14H12BrNO3 and a molecular weight of 322.16 g/mol. Its IUPAC name is 4-[(5-bromo-3-methyl-2-oxo-1-pyridinyl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(5-bromo-3-methyl-2-oxo-1-pyridinyl)methyl]benzoic acid
PubChem CID83131010
Molecular FormulaC14H12BrNO3
Molecular Weight322.16 g/mol
Exact Mass321.00
IUPAC Name4-[(5-bromo-3-methyl-2-oxo-1-pyridinyl)methyl]benzoic acid
SMILESCc1cc(Br)cn(Cc2ccc(C(=O)O)cc2)c1=O
InChIInChI=1S/C14H12BrNO3/c1-9-6-12(15)8-16(13(9)17)7-10-2-4-11(5-3-10)14(18)19/h2-6,8H,7H2,1H3,(H,18,19)
InChIKeyISUYQLJKOVBOHW-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

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Related Compounds

4-[(5-bromo-3-methyl-2-oxo-1-pyridinyl)methyl]-2-fluorobenzoic acid
CID 106698935
4-[(3-methyl-5-nitro-2-oxo-1-pyridinyl)methyl]benzoic acid
CID 84570725
4-[(5-amino-3-bromo-2-oxo-1-pyridinyl)methyl]benzoic acid
CID 80501886
4-[(5-bromo-3-methyl-2-oxo-1-pyridinyl)methyl]-3-fluorobenzamide
CID 83133649
5-bromo-3-methyl-1-[(5-methyl-3-pyridinyl)methyl]pyridin-2-one
CID 102878298
5-bromo-1-(4-bromobutyl)-3-methylpyridin-2-one
CID 83130815
methyl 5-bromo-1-[(4-chlorophenyl)methyl]-2-oxopyridine-3-carboxylate
CID 69345221
5-bromo-1-[2-(4-methoxyphenyl)-2-oxoethyl]-3-methylpyridin-2-one
CID 83133721
ethyl 4-[(3-methyl-5-nitro-2-oxo-1-pyridinyl)methyl]benzoate
CID 84570884
1-[(2-amino-5-chlorophenyl)methyl]-5-bromo-3-methylpyridin-2-one
CID 83130910
1-[(2-amino-4-chlorophenyl)methyl]-5-bromo-3-methylpyridin-2-one
CID 83130605
1-[(4-fluorophenyl)methyl]-5-methyl-6-oxopyridine-3-carboxamide
CID 145267445

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-3-methyl-2-oxo-1-pyridinyl)methyl]benzoic acid?
The IUPAC name of 4-[(5-bromo-3-methyl-2-oxo-1-pyridinyl)methyl]benzoic acid (CID 83131010) is 4-[(5-bromo-3-methyl-2-oxo-1-pyridinyl)methyl]benzoic acid.
What is the SMILES notation for 4-[(5-bromo-3-methyl-2-oxo-1-pyridinyl)methyl]benzoic acid?
The canonical SMILES for 4-[(5-bromo-3-methyl-2-oxo-1-pyridinyl)methyl]benzoic acid is Cc1cc(Br)cn(Cc2ccc(C(=O)O)cc2)c1=O.
What is the InChIKey of 4-[(5-bromo-3-methyl-2-oxo-1-pyridinyl)methyl]benzoic acid?
The InChIKey is ISUYQLJKOVBOHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO3/c1-9-6-12(15)8-16(13(9)17)7-10-2-4-11(5-3-10)14(18)19/h2-6,8H,7H2,1H3,(H,18,19).
What are the key properties of 4-[(5-bromo-3-methyl-2-oxo-1-pyridinyl)methyl]benzoic acid?
4-[(5-bromo-3-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 4-[(5-bromo-3-methyl-2-oxo-1-pyridinyl)methyl]benzoic acid is sourced from PubChem (CID 83131010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).