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

C15H12BrNO5 — CID 661157

IUPAC4-[(3-bromo-5-methoxycarbonyl-2-oxo-1-pyridinyl)methyl]benzoic acid
SMILESCOC(=O)c1cc(Br)c(=O)n(Cc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C15H12BrNO5/c1-22-15(21)11-6-12(16)13(18)17(8-11)7-9-2-4-10(5-3-9)14(19)20/h2-6,8H,7H2,1H3,(H,19,20)
InChIKeyDWLRRWJAGWDNHZ-UHFFFAOYSA-N
MW366.17 g/mol
LogP2.14
Rot. Bonds4

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

4-[(3-bromo-5-methoxycarbonyl-2-oxo-1-pyridinyl)methyl]benzoic acid (PubChem CID 661157) has the molecular formula C15H12BrNO5 and a molecular weight of 366.17 g/mol. Its IUPAC name is 4-[(3-bromo-5-methoxycarbonyl-2-oxo-1-pyridinyl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(3-bromo-5-methoxycarbonyl-2-oxo-1-pyridinyl)methyl]benzoic acid
PubChem CID661157
Molecular FormulaC15H12BrNO5
Molecular Weight366.17 g/mol
Exact Mass364.99
IUPAC Name4-[(3-bromo-5-methoxycarbonyl-2-oxo-1-pyridinyl)methyl]benzoic acid
SMILESCOC(=O)c1cc(Br)c(=O)n(Cc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C15H12BrNO5/c1-22-15(21)11-6-12(16)13(18)17(8-11)7-9-2-4-10(5-3-9)14(19)20/h2-6,8H,7H2,1H3,(H,19,20)
InChIKeyDWLRRWJAGWDNHZ-UHFFFAOYSA-N
XLogP2.14
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.17
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-((2-Oxopyrrolidin-1-yl)methyl)benzoic acid
CID 4962200
4-(Morpholine-4-carbonyl)benzoic acid
CID 4714236
4-{[2-oxo-5-(trifluoromethyl)-1(2H)-pyridinyl]methyl}benzenecarboxylic acid
CID 1486029
4-(Dimethylcarbamoyl)benzoic acid
CID 11095480
methyl 4-{[2-oxo-5-(trifluoromethyl)-1(2H)-pyridinyl]methyl}benzenecarboxylate
CID 1486027
4-[(2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-YL)methyl]benzoic acid
CID 10704667
4-(4-oxopiperidine-1-carbonyl)benzoic Acid
CID 2757374
4-[(2-Oxopiperidin-1-yl)methyl]benzoic acid
CID 23144382
4-[(4-Acetylpiperazin-1-yl)carbonyl]benzoic acid
CID 2050536
4-(Diethylcarbamoyl)benzoic acid
CID 12553499
4-[(N-methylacetamido)methyl]benzoic acid
CID 20743666
Methyl 4-[acetyl(2,2,2-trifluoroethyl)carbamoyl]benzoate
CID 139051145

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-5-methoxycarbonyl-2-oxo-1-pyridinyl)methyl]benzoic acid?
The IUPAC name of 4-[(3-bromo-5-methoxycarbonyl-2-oxo-1-pyridinyl)methyl]benzoic acid (CID 661157) is 4-[(3-bromo-5-methoxycarbonyl-2-oxo-1-pyridinyl)methyl]benzoic acid.
What is the SMILES notation for 4-[(3-bromo-5-methoxycarbonyl-2-oxo-1-pyridinyl)methyl]benzoic acid?
The canonical SMILES for 4-[(3-bromo-5-methoxycarbonyl-2-oxo-1-pyridinyl)methyl]benzoic acid is COC(=O)c1cc(Br)c(=O)n(Cc2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[(3-bromo-5-methoxycarbonyl-2-oxo-1-pyridinyl)methyl]benzoic acid?
The InChIKey is DWLRRWJAGWDNHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO5/c1-22-15(21)11-6-12(16)13(18)17(8-11)7-9-2-4-10(5-3-9)14(19)20/h2-6,8H,7H2,1H3,(H,19,20).
What are the key properties of 4-[(3-bromo-5-methoxycarbonyl-2-oxo-1-pyridinyl)methyl]benzoic acid?
4-[(3-bromo-5-methoxycarbonyl-2-oxo-1-pyridinyl)methyl]benzoic acid has a molecular weight of 366.17 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-5-methoxycarbonyl-2-oxo-1-pyridinyl)methyl]benzoic acid is sourced from PubChem (CID 661157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).