5-bromo-2-[(3-methylphenyl)carbamoyl]benzoic acid

C15H12BrNO3 — CID 72947684

IUPAC5-bromo-2-[(3-methylphenyl)carbamoyl]benzoic acid
SMILESCc1cccc(NC(=O)c2ccc(Br)cc2C(=O)O)c1
InChIInChI=1S/C15H12BrNO3/c1-9-3-2-4-11(7-9)17-14(18)12-6-5-10(16)8-13(12)15(19)20/h2-8H,1H3,(H,17,18)(H,19,20)
InChIKeyJHTIKNRRWRFZAF-UHFFFAOYSA-N
MW334.17 g/mol
LogP3.71
Rot. Bonds3

About 5-bromo-2-[(3-methylphenyl)carbamoyl]benzoic acid

5-bromo-2-[(3-methylphenyl)carbamoyl]benzoic acid (PubChem CID 72947684) has the molecular formula C15H12BrNO3 and a molecular weight of 334.17 g/mol. Its IUPAC name is 5-bromo-2-[(3-methylphenyl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name5-bromo-2-[(3-methylphenyl)carbamoyl]benzoic acid
PubChem CID72947684
Molecular FormulaC15H12BrNO3
Molecular Weight334.17 g/mol
Exact Mass333.00
IUPAC Name5-bromo-2-[(3-methylphenyl)carbamoyl]benzoic acid
SMILESCc1cccc(NC(=O)c2ccc(Br)cc2C(=O)O)c1
InChIInChI=1S/C15H12BrNO3/c1-9-3-2-4-11(7-9)17-14(18)12-6-5-10(16)8-13(12)15(19)20/h2-8H,1H3,(H,17,18)(H,19,20)
InChIKeyJHTIKNRRWRFZAF-UHFFFAOYSA-N
XLogP3.71
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.17
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2,4-dibromo-N-(3-methylphenyl)benzamide
CID 103882056
2,5-dibromo-N-(3-methylphenyl)benzamide
CID 1019389
3-[(5-bromo-2-methylbenzoyl)amino]benzoic acid
CID 65306133
5-bromo-2-[2-(3-methylanilino)-2-oxoethoxy]benzoic acid
CID 8707260
2-bromo-N-(3-methylphenyl)benzamide
CID 532187
4-[(5-bromo-2-hydroxybenzoyl)amino]-2-methylbenzoic acid
CID 107729335
2,5-dimethyl-N-(3-methylphenyl)benzamide
CID 925357
5-bromo-N-[3-[(3-methylphenyl)carbamoyl]phenyl]-2-propan-2-yloxybenzamide
CID 26164799
2-bromo-N-(3-methylphenyl)furan-3-carboxamide
CID 106852319
5-[(5-bromo-2-chlorobenzoyl)amino]-2-methylbenzoic acid
CID 63654704
5-bromo-N-(3-iodophenyl)-2-methylbenzamide
CID 65308257
5-bromo-N-(3-fluorophenyl)-2-methylbenzamide
CID 65306774

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(3-methylphenyl)carbamoyl]benzoic acid?
The IUPAC name of 5-bromo-2-[(3-methylphenyl)carbamoyl]benzoic acid (CID 72947684) is 5-bromo-2-[(3-methylphenyl)carbamoyl]benzoic acid.
What is the SMILES notation for 5-bromo-2-[(3-methylphenyl)carbamoyl]benzoic acid?
The canonical SMILES for 5-bromo-2-[(3-methylphenyl)carbamoyl]benzoic acid is Cc1cccc(NC(=O)c2ccc(Br)cc2C(=O)O)c1.
What is the InChIKey of 5-bromo-2-[(3-methylphenyl)carbamoyl]benzoic acid?
The InChIKey is JHTIKNRRWRFZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO3/c1-9-3-2-4-11(7-9)17-14(18)12-6-5-10(16)8-13(12)15(19)20/h2-8H,1H3,(H,17,18)(H,19,20).
What are the key properties of 5-bromo-2-[(3-methylphenyl)carbamoyl]benzoic acid?
5-bromo-2-[(3-methylphenyl)carbamoyl]benzoic acid has a molecular weight of 334.17 g/mol, XLogP of 3.71, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(3-methylphenyl)carbamoyl]benzoic acid is sourced from PubChem (CID 72947684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).