methyl 1-(4-acetylphenyl)-5-bromo-6-oxopyridine-3-carboxylate

C15H12BrNO4 — CID 661069

IUPACmethyl 1-(4-acetylphenyl)-5-bromo-6-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)c(=O)n(-c2ccc(C(C)=O)cc2)c1
InChIInChI=1S/C15H12BrNO4/c1-9(18)10-3-5-12(6-4-10)17-8-11(15(20)21-2)7-13(16)14(17)19/h3-8H,1-2H3
InChIKeyFLPMJCVCPWTSQP-UHFFFAOYSA-N
MW350.17 g/mol
LogP2.59
Rot. Bonds3

About methyl 1-(4-acetylphenyl)-5-bromo-6-oxopyridine-3-carboxylate

methyl 1-(4-acetylphenyl)-5-bromo-6-oxopyridine-3-carboxylate (PubChem CID 661069) has the molecular formula C15H12BrNO4 and a molecular weight of 350.17 g/mol. Its IUPAC name is methyl 1-(4-acetylphenyl)-5-bromo-6-oxopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-acetylphenyl)-5-bromo-6-oxopyridine-3-carboxylate
PubChem CID661069
Molecular FormulaC15H12BrNO4
Molecular Weight350.17 g/mol
Exact Mass348.99
IUPAC Namemethyl 1-(4-acetylphenyl)-5-bromo-6-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)c(=O)n(-c2ccc(C(C)=O)cc2)c1
InChIInChI=1S/C15H12BrNO4/c1-9(18)10-3-5-12(6-4-10)17-8-11(15(20)21-2)7-13(16)14(17)19/h3-8H,1-2H3
InChIKeyFLPMJCVCPWTSQP-UHFFFAOYSA-N
XLogP2.59
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.17
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-bromo-6-oxo-1-phenylpyridine-3-carboxylate
CID 22318950
methyl 2-acetyl-5-bromo-1-methyl-6-oxopyridine-3-carboxylate
CID 168985380
ethane;methyl 3-bromo-4-hydroxybenzoate
CID 143655068
dimethyl 1-(4-methoxyphenyl)pyrrole-2,4-dicarboxylate
CID 102205487
methyl 5-bromo-1-[(1-hydroxycyclopropyl)methyl]-6-oxopyridine-3-carboxylate
CID 177196361
methyl 5-(2-cyanophenyl)-6-oxo-1-phenylpyridine-3-carboxylate
CID 22319231
methyl 5-bromo-1,2-dimethyl-6-oxopyridine-3-carboxylate
CID 68929209
1-(4-bromo-3-methoxyphenyl)-6-oxopyridine-3-carboxylic acid
CID 82861278
dimethyl 2,6-dibromobenzene-1,4-dicarboxylate
CID 23245049
methyl 4-[4-[4-(4-acetylphenyl)benzoyl]oxycarbonylphenyl]benzoate
CID 171057424
2,6-bis(4-acetylphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 1097763
methyl 3-acetyl-5-bromo-4-hydroxybenzoate
CID 15818980

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-acetylphenyl)-5-bromo-6-oxopyridine-3-carboxylate?
The IUPAC name of methyl 1-(4-acetylphenyl)-5-bromo-6-oxopyridine-3-carboxylate (CID 661069) is methyl 1-(4-acetylphenyl)-5-bromo-6-oxopyridine-3-carboxylate.
What is the SMILES notation for methyl 1-(4-acetylphenyl)-5-bromo-6-oxopyridine-3-carboxylate?
The canonical SMILES for methyl 1-(4-acetylphenyl)-5-bromo-6-oxopyridine-3-carboxylate is COC(=O)c1cc(Br)c(=O)n(-c2ccc(C(C)=O)cc2)c1.
What is the InChIKey of methyl 1-(4-acetylphenyl)-5-bromo-6-oxopyridine-3-carboxylate?
The InChIKey is FLPMJCVCPWTSQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO4/c1-9(18)10-3-5-12(6-4-10)17-8-11(15(20)21-2)7-13(16)14(17)19/h3-8H,1-2H3.
What are the key properties of methyl 1-(4-acetylphenyl)-5-bromo-6-oxopyridine-3-carboxylate?
methyl 1-(4-acetylphenyl)-5-bromo-6-oxopyridine-3-carboxylate has a molecular weight of 350.17 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-acetylphenyl)-5-bromo-6-oxopyridine-3-carboxylate is sourced from PubChem (CID 661069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).