2-[(3-amino-4-bromobenzoyl)amino]-5-methylbenzoic acid

C15H13BrN2O3 — CID 107812978

IUPAC2-[(3-amino-4-bromobenzoyl)amino]-5-methylbenzoic acid
SMILESCc1ccc(NC(=O)c2ccc(Br)c(N)c2)c(C(=O)O)c1
InChIInChI=1S/C15H13BrN2O3/c1-8-2-5-13(10(6-8)15(20)21)18-14(19)9-3-4-11(16)12(17)7-9/h2-7H,17H2,1H3,(H,18,19)(H,20,21)
InChIKeyJGLQCBMCOAGGKP-UHFFFAOYSA-N
MW349.18 g/mol
LogP3.29
Rot. Bonds3

About 2-[(3-amino-4-bromobenzoyl)amino]-5-methylbenzoic acid

2-[(3-amino-4-bromobenzoyl)amino]-5-methylbenzoic acid (PubChem CID 107812978) has the molecular formula C15H13BrN2O3 and a molecular weight of 349.18 g/mol. Its IUPAC name is 2-[(3-amino-4-bromobenzoyl)amino]-5-methylbenzoic acid.

Molecular Properties

Compound Name2-[(3-amino-4-bromobenzoyl)amino]-5-methylbenzoic acid
PubChem CID107812978
Molecular FormulaC15H13BrN2O3
Molecular Weight349.18 g/mol
Exact Mass348.01
IUPAC Name2-[(3-amino-4-bromobenzoyl)amino]-5-methylbenzoic acid
SMILESCc1ccc(NC(=O)c2ccc(Br)c(N)c2)c(C(=O)O)c1
InChIInChI=1S/C15H13BrN2O3/c1-8-2-5-13(10(6-8)15(20)21)18-14(19)9-3-4-11(16)12(17)7-9/h2-7H,17H2,1H3,(H,18,19)(H,20,21)
InChIKeyJGLQCBMCOAGGKP-UHFFFAOYSA-N
XLogP3.29
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.18
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-bromo-N-(2-fluoro-4-methylphenyl)benzamide
CID 61093746
5-amino-2-[(2-bromo-5-methylbenzoyl)amino]benzoic acid
CID 81111004
3-amino-4-bromo-N-(4-methyl-2-nitrophenyl)benzamide
CID 107812904
3-amino-N-(2-bromo-5-methylphenyl)-4-methylbenzamide
CID 82761463
2-[(2-amino-3-bromobenzoyl)amino]-5-methylbenzoic acid
CID 110451428
2-[(3,5-dihydroxybenzoyl)amino]-5-methylbenzoic acid
CID 107702371
2-[(3-hydroxybenzoyl)amino]-5-methylbenzoic acid
CID 24700759
2-[(5-aminopyridine-3-carbonyl)amino]-5-methylbenzoic acid
CID 110488447
5-methyl-2-(pyridine-4-carbonylamino)benzoic acid
CID 24701556
5-methyl-2-[(6-methylpyridine-3-carbonyl)amino]benzoic acid
CID 24702059
5-methyl-2-[(2-methylpyridine-4-carbonyl)amino]benzoic acid
CID 106752492
4-amino-N-(2-bromo-5-methylphenyl)-3-fluorobenzamide
CID 82761895

Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-4-bromobenzoyl)amino]-5-methylbenzoic acid?
The IUPAC name of 2-[(3-amino-4-bromobenzoyl)amino]-5-methylbenzoic acid (CID 107812978) is 2-[(3-amino-4-bromobenzoyl)amino]-5-methylbenzoic acid.
What is the SMILES notation for 2-[(3-amino-4-bromobenzoyl)amino]-5-methylbenzoic acid?
The canonical SMILES for 2-[(3-amino-4-bromobenzoyl)amino]-5-methylbenzoic acid is Cc1ccc(NC(=O)c2ccc(Br)c(N)c2)c(C(=O)O)c1.
What is the InChIKey of 2-[(3-amino-4-bromobenzoyl)amino]-5-methylbenzoic acid?
The InChIKey is JGLQCBMCOAGGKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O3/c1-8-2-5-13(10(6-8)15(20)21)18-14(19)9-3-4-11(16)12(17)7-9/h2-7H,17H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 2-[(3-amino-4-bromobenzoyl)amino]-5-methylbenzoic acid?
2-[(3-amino-4-bromobenzoyl)amino]-5-methylbenzoic acid has a molecular weight of 349.18 g/mol, XLogP of 3.29, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-4-bromobenzoyl)amino]-5-methylbenzoic acid is sourced from PubChem (CID 107812978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).