methyl 3-(3-bromobenzoyl)pyridine-2-carboxylate

C14H10BrNO3 — CID 19700837

IUPACmethyl 3-(3-bromobenzoyl)pyridine-2-carboxylate
SMILESCOC(=O)c1ncccc1C(=O)c1cccc(Br)c1
InChIInChI=1S/C14H10BrNO3/c1-19-14(18)12-11(6-3-7-16-12)13(17)9-4-2-5-10(15)8-9/h2-8H,1H3
InChIKeyYSSMAPDWPYKHLJ-UHFFFAOYSA-N
MW320.14 g/mol
LogP2.86
Rot. Bonds3

About methyl 3-(3-bromobenzoyl)pyridine-2-carboxylate

methyl 3-(3-bromobenzoyl)pyridine-2-carboxylate (PubChem CID 19700837) has the molecular formula C14H10BrNO3 and a molecular weight of 320.14 g/mol. Its IUPAC name is methyl 3-(3-bromobenzoyl)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(3-bromobenzoyl)pyridine-2-carboxylate
PubChem CID19700837
Molecular FormulaC14H10BrNO3
Molecular Weight320.14 g/mol
Exact Mass318.98
IUPAC Namemethyl 3-(3-bromobenzoyl)pyridine-2-carboxylate
SMILESCOC(=O)c1ncccc1C(=O)c1cccc(Br)c1
InChIInChI=1S/C14H10BrNO3/c1-19-14(18)12-11(6-3-7-16-12)13(17)9-4-2-5-10(15)8-9/h2-8H,1H3
InChIKeyYSSMAPDWPYKHLJ-UHFFFAOYSA-N
XLogP2.86
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.14
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-methoxycarbonylbenzoyl)pyridine-2-carboxylic acid
CID 19700797
methyl 3-(4-methylbenzoyl)pyridine-2-carboxylate
CID 19700964
methyl 3-(3-bromophenyl)pyridine-2-carboxylate
CID 102538275
methyl 2-(3-aminobenzoyl)pyridine-3-carboxylate
CID 66966592
methyl 3-(2-methoxypyridine-3-carbonyl)benzoate
CID 24723743
2-methoxycarbonylpyridine-3-carboxylic acid;pyridine-2,3-dicarboxylic acid
CID 141229427
(2-bromo-3-pyridinyl)-(3-methoxyphenyl)methanone
CID 139998060
methyl 2-(3-bromo-N-methylanilino)pyridine-3-carboxylate
CID 155133935
(5-bromo-2-methoxyphenyl)-(3-bromophenyl)methanone
CID 43161777
2-(3-methoxycarbonyl-4-methylbenzoyl)pyridine-3-carboxylic acid
CID 19700910
(3-bromophenyl)-pyridin-3-ylmethanone
CID 12930026
(3-bromophenyl)-(3-chloro-2-methylphenyl)methanone
CID 146005798

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-bromobenzoyl)pyridine-2-carboxylate?
The IUPAC name of methyl 3-(3-bromobenzoyl)pyridine-2-carboxylate (CID 19700837) is methyl 3-(3-bromobenzoyl)pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-(3-bromobenzoyl)pyridine-2-carboxylate?
The canonical SMILES for methyl 3-(3-bromobenzoyl)pyridine-2-carboxylate is COC(=O)c1ncccc1C(=O)c1cccc(Br)c1.
What is the InChIKey of methyl 3-(3-bromobenzoyl)pyridine-2-carboxylate?
The InChIKey is YSSMAPDWPYKHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrNO3/c1-19-14(18)12-11(6-3-7-16-12)13(17)9-4-2-5-10(15)8-9/h2-8H,1H3.
What are the key properties of methyl 3-(3-bromobenzoyl)pyridine-2-carboxylate?
methyl 3-(3-bromobenzoyl)pyridine-2-carboxylate has a molecular weight of 320.14 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-bromobenzoyl)pyridine-2-carboxylate is sourced from PubChem (CID 19700837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).