3-[[4-(bromomethyl)benzoyl]amino]-4-methylbenzoic acid

C16H14BrNO3 — CID 102851169

IUPAC3-[[4-(bromomethyl)benzoyl]amino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)c1ccc(CBr)cc1
InChIInChI=1S/C16H14BrNO3/c1-10-2-5-13(16(20)21)8-14(10)18-15(19)12-6-3-11(9-17)4-7-12/h2-8H,9H2,1H3,(H,18,19)(H,20,21)
InChIKeyJXEOGGOHTQFPOA-UHFFFAOYSA-N
MW348.20 g/mol
LogP3.84
Rot. Bonds4

About 3-[[4-(bromomethyl)benzoyl]amino]-4-methylbenzoic acid

3-[[4-(bromomethyl)benzoyl]amino]-4-methylbenzoic acid (PubChem CID 102851169) has the molecular formula C16H14BrNO3 and a molecular weight of 348.20 g/mol. Its IUPAC name is 3-[[4-(bromomethyl)benzoyl]amino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[[4-(bromomethyl)benzoyl]amino]-4-methylbenzoic acid
PubChem CID102851169
Molecular FormulaC16H14BrNO3
Molecular Weight348.20 g/mol
Exact Mass347.02
IUPAC Name3-[[4-(bromomethyl)benzoyl]amino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)c1ccc(CBr)cc1
InChIInChI=1S/C16H14BrNO3/c1-10-2-5-13(16(20)21)8-14(10)18-15(19)12-6-3-11(9-17)4-7-12/h2-8H,9H2,1H3,(H,18,19)(H,20,21)
InChIKeyJXEOGGOHTQFPOA-UHFFFAOYSA-N
XLogP3.84
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.20
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 3-[[4-(bromomethyl)benzoyl]amino]-4-methylbenzoic acid 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

3-[[4-(dimethylamino)benzoyl]amino]-4-methylbenzoic acid
CID 24695586
4-(bromomethyl)-N-(4-iodo-2-methylphenyl)benzamide
CID 102851138
3-[(4-hydroxy-3-methylbenzoyl)amino]-4-methylbenzoic acid
CID 107674655
4-(bromomethyl)-N-(4-fluoro-2-methylphenyl)benzamide
CID 102850738
3-[[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-4-methylbenzoic acid
CID 108807870
4-[(5-chloro-2-methylphenyl)carbamoyl]benzoic acid
CID 43386540
4-methyl-3-(1H-pyrazole-4-carbonylamino)benzoic acid
CID 43565594
4-[[4-(chloromethyl)benzoyl]amino]-3-methylbenzoic acid
CID 43701836
4-methyl-3-(propanoylamino)benzoic acid
CID 888092
3-[[2-(4-chlorophenyl)acetyl]amino]-4-methylbenzoic acid
CID 893334
3-[(5-ethyl-4-methylfuran-2-carbonyl)amino]-4-methylbenzoic acid
CID 120522327
3-[2-(5-carboxy-2-methylphenyl)hydrazinyl]-4-methylbenzoic acid
CID 134880122

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(bromomethyl)benzoyl]amino]-4-methylbenzoic acid?
The IUPAC name of 3-[[4-(bromomethyl)benzoyl]amino]-4-methylbenzoic acid (CID 102851169) is 3-[[4-(bromomethyl)benzoyl]amino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[[4-(bromomethyl)benzoyl]amino]-4-methylbenzoic acid?
The canonical SMILES for 3-[[4-(bromomethyl)benzoyl]amino]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1NC(=O)c1ccc(CBr)cc1.
What is the InChIKey of 3-[[4-(bromomethyl)benzoyl]amino]-4-methylbenzoic acid?
The InChIKey is JXEOGGOHTQFPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO3/c1-10-2-5-13(16(20)21)8-14(10)18-15(19)12-6-3-11(9-17)4-7-12/h2-8H,9H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 3-[[4-(bromomethyl)benzoyl]amino]-4-methylbenzoic acid?
3-[[4-(bromomethyl)benzoyl]amino]-4-methylbenzoic acid has a molecular weight of 348.20 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(bromomethyl)benzoyl]amino]-4-methylbenzoic acid is sourced from PubChem (CID 102851169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).