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

C15H13BrN2O3 — CID 110451428

IUPAC2-[(2-amino-3-bromobenzoyl)amino]-5-methylbenzoic acid
SMILESCc1ccc(NC(=O)c2cccc(Br)c2N)c(C(=O)O)c1
InChIInChI=1S/C15H13BrN2O3/c1-8-5-6-12(10(7-8)15(20)21)18-14(19)9-3-2-4-11(16)13(9)17/h2-7H,17H2,1H3,(H,18,19)(H,20,21)
InChIKeySPPCZYWPJVOOLE-UHFFFAOYSA-N
MW349.18 g/mol
LogP3.29
Rot. Bonds3

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

2-[(2-amino-3-bromobenzoyl)amino]-5-methylbenzoic acid (PubChem CID 110451428) has the molecular formula C15H13BrN2O3 and a molecular weight of 349.18 g/mol. Its IUPAC name is 2-[(2-amino-3-bromobenzoyl)amino]-5-methylbenzoic acid.

Molecular Properties

Compound Name2-[(2-amino-3-bromobenzoyl)amino]-5-methylbenzoic acid
PubChem CID110451428
Molecular FormulaC15H13BrN2O3
Molecular Weight349.18 g/mol
Exact Mass348.01
IUPAC Name2-[(2-amino-3-bromobenzoyl)amino]-5-methylbenzoic acid
SMILESCc1ccc(NC(=O)c2cccc(Br)c2N)c(C(=O)O)c1
InChIInChI=1S/C15H13BrN2O3/c1-8-5-6-12(10(7-8)15(20)21)18-14(19)9-3-2-4-11(16)13(9)17/h2-7H,17H2,1H3,(H,18,19)(H,20,21)
InChIKeySPPCZYWPJVOOLE-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

5-amino-2-[(2-bromo-5-methylbenzoyl)amino]benzoic acid
CID 81111004
5-methyl-2-[(2-methylbenzoyl)amino]benzoic acid
CID 21232994
2-[(3-amino-4-bromobenzoyl)amino]-5-methylbenzoic acid
CID 107812978
2-amino-3-bromo-N-(4-chloro-2-methylphenyl)benzamide
CID 110451300
2-amino-N-(2-bromo-4-methylphenyl)-3-fluorobenzamide
CID 62649187
2-amino-3-(2-bromo-4-methylanilino)benzoic acid
CID 115544238
ethane;5-methyl-2-(naphthalene-1-carbonylamino)benzoic acid
CID 143144416
5-amino-2-[(2,5-dimethylbenzoyl)amino]benzoic acid
CID 63115622
3-bromo-2-[(2,4-dimethylbenzoyl)amino]benzoic acid
CID 63113012
2-[(2-fluoro-5-methylbenzoyl)amino]-5-methylbenzoic acid
CID 62515827
2-[(3-hydroxybenzoyl)amino]-5-methylbenzoic acid
CID 24700759
5-amino-2-[(3-hydroxy-2-methylbenzoyl)amino]benzoic acid
CID 82808977

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-3-bromobenzoyl)amino]-5-methylbenzoic acid?
The IUPAC name of 2-[(2-amino-3-bromobenzoyl)amino]-5-methylbenzoic acid (CID 110451428) is 2-[(2-amino-3-bromobenzoyl)amino]-5-methylbenzoic acid.
What is the SMILES notation for 2-[(2-amino-3-bromobenzoyl)amino]-5-methylbenzoic acid?
The canonical SMILES for 2-[(2-amino-3-bromobenzoyl)amino]-5-methylbenzoic acid is Cc1ccc(NC(=O)c2cccc(Br)c2N)c(C(=O)O)c1.
What is the InChIKey of 2-[(2-amino-3-bromobenzoyl)amino]-5-methylbenzoic acid?
The InChIKey is SPPCZYWPJVOOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O3/c1-8-5-6-12(10(7-8)15(20)21)18-14(19)9-3-2-4-11(16)13(9)17/h2-7H,17H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 2-[(2-amino-3-bromobenzoyl)amino]-5-methylbenzoic acid?
2-[(2-amino-3-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-[(2-amino-3-bromobenzoyl)amino]-5-methylbenzoic acid is sourced from PubChem (CID 110451428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).