2-[(4-bromo-3-methylphenyl)carbamoylamino]benzoic acid

C15H13BrN2O3 — CID 63548637

IUPAC2-[(4-bromo-3-methylphenyl)carbamoylamino]benzoic acid
SMILESCc1cc(NC(=O)Nc2ccccc2C(=O)O)ccc1Br
InChIInChI=1S/C15H13BrN2O3/c1-9-8-10(6-7-12(9)16)17-15(21)18-13-5-3-2-4-11(13)14(19)20/h2-8H,1H3,(H,19,20)(H2,17,18,21)
InChIKeyUJFMURTVXFZUFH-UHFFFAOYSA-N
MW349.18 g/mol
LogP4.10
Rot. Bonds3

About 2-[(4-bromo-3-methylphenyl)carbamoylamino]benzoic acid

2-[(4-bromo-3-methylphenyl)carbamoylamino]benzoic acid (PubChem CID 63548637) has the molecular formula C15H13BrN2O3 and a molecular weight of 349.18 g/mol. Its IUPAC name is 2-[(4-bromo-3-methylphenyl)carbamoylamino]benzoic acid.

Molecular Properties

Compound Name2-[(4-bromo-3-methylphenyl)carbamoylamino]benzoic acid
PubChem CID63548637
Molecular FormulaC15H13BrN2O3
Molecular Weight349.18 g/mol
Exact Mass348.01
IUPAC Name2-[(4-bromo-3-methylphenyl)carbamoylamino]benzoic acid
SMILESCc1cc(NC(=O)Nc2ccccc2C(=O)O)ccc1Br
InChIInChI=1S/C15H13BrN2O3/c1-9-8-10(6-7-12(9)16)17-15(21)18-13-5-3-2-4-11(13)14(19)20/h2-8H,1H3,(H,19,20)(H2,17,18,21)
InChIKeyUJFMURTVXFZUFH-UHFFFAOYSA-N
XLogP4.10
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.18
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-bromo-3-methylphenyl)-3-[3-[(4-bromo-3-methylphenyl)carbamoylamino]phenyl]urea
CID 139171111
2-[(3-bromo-2-methylphenyl)carbamoylamino]benzoic acid
CID 107627490
methyl 2-[[2-(4-bromo-3-methylanilino)-2-oxoacetyl]amino]benzoate
CID 108512532
2-amino-3-(4-bromo-3-methylanilino)benzoic acid
CID 113332421
2-bromo-N-(4-bromo-3-methylphenyl)benzamide
CID 2505928
4-[(2-bromophenyl)carbamoylamino]-2-chlorobenzoic acid
CID 61398747
1-(4-bromo-3-methylphenyl)-3-(1-phenylethyl)urea
CID 47194369
2-[(3,5-difluorophenyl)carbamoylamino]benzoic acid
CID 61189563
2-bromo-5-[(4-methylphenyl)carbamoylamino]benzoic acid
CID 115295945
2-amino-N-(4-bromo-3-methylphenyl)-2-phenylacetamide
CID 24709561
1-(4-bromo-3-methylphenyl)-3-(2,6-difluorophenyl)urea
CID 108992661
1-(3,4-dimethylphenyl)-3-(2-methylphenyl)urea
CID 19165586

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-3-methylphenyl)carbamoylamino]benzoic acid?
The IUPAC name of 2-[(4-bromo-3-methylphenyl)carbamoylamino]benzoic acid (CID 63548637) is 2-[(4-bromo-3-methylphenyl)carbamoylamino]benzoic acid.
What is the SMILES notation for 2-[(4-bromo-3-methylphenyl)carbamoylamino]benzoic acid?
The canonical SMILES for 2-[(4-bromo-3-methylphenyl)carbamoylamino]benzoic acid is Cc1cc(NC(=O)Nc2ccccc2C(=O)O)ccc1Br.
What is the InChIKey of 2-[(4-bromo-3-methylphenyl)carbamoylamino]benzoic acid?
The InChIKey is UJFMURTVXFZUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O3/c1-9-8-10(6-7-12(9)16)17-15(21)18-13-5-3-2-4-11(13)14(19)20/h2-8H,1H3,(H,19,20)(H2,17,18,21).
What are the key properties of 2-[(4-bromo-3-methylphenyl)carbamoylamino]benzoic acid?
2-[(4-bromo-3-methylphenyl)carbamoylamino]benzoic acid has a molecular weight of 349.18 g/mol, XLogP of 4.10, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-3-methylphenyl)carbamoylamino]benzoic acid is sourced from PubChem (CID 63548637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).