methyl 4-bromo-3-pyridin-2-ylbenzoate

C13H10BrNO2 — CID 101421201

IUPACmethyl 4-bromo-3-pyridin-2-ylbenzoate
SMILESCOC(=O)c1ccc(Br)c(-c2ccccn2)c1
InChIInChI=1S/C13H10BrNO2/c1-17-13(16)9-5-6-11(14)10(8-9)12-4-2-3-7-15-12/h2-8H,1H3
InChIKeyDWGQWYRBFPNWTC-UHFFFAOYSA-N
MW292.13 g/mol
LogP3.30
Rot. Bonds2

About methyl 4-bromo-3-pyridin-2-ylbenzoate

methyl 4-bromo-3-pyridin-2-ylbenzoate (PubChem CID 101421201) has the molecular formula C13H10BrNO2 and a molecular weight of 292.13 g/mol. Its IUPAC name is methyl 4-bromo-3-pyridin-2-ylbenzoate.

Molecular Properties

Compound Namemethyl 4-bromo-3-pyridin-2-ylbenzoate
PubChem CID101421201
Molecular FormulaC13H10BrNO2
Molecular Weight292.13 g/mol
Exact Mass290.99
IUPAC Namemethyl 4-bromo-3-pyridin-2-ylbenzoate
SMILESCOC(=O)c1ccc(Br)c(-c2ccccn2)c1
InChIInChI=1S/C13H10BrNO2/c1-17-13(16)9-5-6-11(14)10(8-9)12-4-2-3-7-15-12/h2-8H,1H3
InChIKeyDWGQWYRBFPNWTC-UHFFFAOYSA-N
XLogP3.30
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.13
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 4-bromo-3-pyridin-2-ylbenzoate 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

Methyl quinoline-6-carboxylate
CID 736812
Nicotinic acid 4-bromo-benzyl ester
CID 887297
[2-(2-Bromophenyl)-2-oxoethyl] pyridine-4-carboxylate
CID 3892919
3-(Pyridin-2-yl)benzoic acid
CID 5152592
4,4'-Dimethyl [2,2'-bipyridine]-4,4'-dicarboxylate
CID 326419
6-Phenylethynyl-nicotinic acid methyl ester
CID 14343219
DAPK inhibitor 13
CID 56694877
2-(4-Bromophenyl)-2-oxoethyl pyridine-4-carboxylate
CID 787382
2-(4-bromo-3-methylphenyl)-4-(pyridin-3-ylmethylene)oxazol-5(4H)-one
CID 5796642
6-Quinolinecarboxylic acid, ethyl ester
CID 94670
2-(4-Bromophenyl)-2-oxoethyl nicotinate
CID 765179
2-(4-Bromophenyl)-2-oxoethyl pyridine-2-carboxylate
CID 875116

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-3-pyridin-2-ylbenzoate?
The IUPAC name of methyl 4-bromo-3-pyridin-2-ylbenzoate (CID 101421201) is methyl 4-bromo-3-pyridin-2-ylbenzoate.
What is the SMILES notation for methyl 4-bromo-3-pyridin-2-ylbenzoate?
The canonical SMILES for methyl 4-bromo-3-pyridin-2-ylbenzoate is COC(=O)c1ccc(Br)c(-c2ccccn2)c1.
What is the InChIKey of methyl 4-bromo-3-pyridin-2-ylbenzoate?
The InChIKey is DWGQWYRBFPNWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrNO2/c1-17-13(16)9-5-6-11(14)10(8-9)12-4-2-3-7-15-12/h2-8H,1H3.
What are the key properties of methyl 4-bromo-3-pyridin-2-ylbenzoate?
methyl 4-bromo-3-pyridin-2-ylbenzoate has a molecular weight of 292.13 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-3-pyridin-2-ylbenzoate is sourced from PubChem (CID 101421201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).