2-bromo-5-[(4-methylphenyl)carbamoylamino]benzoic acid

C15H13BrN2O3 — CID 115295945

IUPAC2-bromo-5-[(4-methylphenyl)carbamoylamino]benzoic acid
SMILESCc1ccc(NC(=O)Nc2ccc(Br)c(C(=O)O)c2)cc1
InChIInChI=1S/C15H13BrN2O3/c1-9-2-4-10(5-3-9)17-15(21)18-11-6-7-13(16)12(8-11)14(19)20/h2-8H,1H3,(H,19,20)(H2,17,18,21)
InChIKeyCEYQVWVJTYXTRF-UHFFFAOYSA-N
MW349.18 g/mol
LogP4.10
Rot. Bonds3

About 2-bromo-5-[(4-methylphenyl)carbamoylamino]benzoic acid

2-bromo-5-[(4-methylphenyl)carbamoylamino]benzoic acid (PubChem CID 115295945) has the molecular formula C15H13BrN2O3 and a molecular weight of 349.18 g/mol. Its IUPAC name is 2-bromo-5-[(4-methylphenyl)carbamoylamino]benzoic acid.

Molecular Properties

Compound Name2-bromo-5-[(4-methylphenyl)carbamoylamino]benzoic acid
PubChem CID115295945
Molecular FormulaC15H13BrN2O3
Molecular Weight349.18 g/mol
Exact Mass348.01
IUPAC Name2-bromo-5-[(4-methylphenyl)carbamoylamino]benzoic acid
SMILESCc1ccc(NC(=O)Nc2ccc(Br)c(C(=O)O)c2)cc1
InChIInChI=1S/C15H13BrN2O3/c1-9-2-4-10(5-3-9)17-15(21)18-11-6-7-13(16)12(8-11)14(19)20/h2-8H,1H3,(H,19,20)(H2,17,18,21)
InChIKeyCEYQVWVJTYXTRF-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

2-bromo-5-[(4-fluorophenyl)carbamoylamino]benzoic acid
CID 115295936
1-(3-bromo-4-methylphenyl)-3-(4-methylphenyl)urea
CID 60728805
2-bromo-5-[(2-hydroxy-5-methylbenzoyl)amino]benzoic acid
CID 115295861
2-bromo-5-(3-methylbutan-2-ylcarbamoylamino)benzoic acid
CID 113281201
2-bromo-5-[(3-iodophenyl)carbamoylamino]benzoic acid
CID 115296659
2-bromo-5-(propylcarbamoylamino)benzoic acid
CID 115295944
2-bromo-5-(dimethylcarbamoylamino)benzoic acid
CID 115295927
1-(3-bromo-4-fluorophenyl)-3-(4-methylphenyl)urea
CID 115663057
2-bromo-5-(2-methylpropanoylamino)benzoic acid
CID 115295746
2-bromo-5-(2,2-dimethylpropanoylamino)benzoic acid
CID 115295714
2-bromo-5-methylbenzoic acid;ethane
CID 142935649
2-bromo-5-(butylcarbamoylamino)benzoic acid
CID 115295946

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[(4-methylphenyl)carbamoylamino]benzoic acid?
The IUPAC name of 2-bromo-5-[(4-methylphenyl)carbamoylamino]benzoic acid (CID 115295945) is 2-bromo-5-[(4-methylphenyl)carbamoylamino]benzoic acid.
What is the SMILES notation for 2-bromo-5-[(4-methylphenyl)carbamoylamino]benzoic acid?
The canonical SMILES for 2-bromo-5-[(4-methylphenyl)carbamoylamino]benzoic acid is Cc1ccc(NC(=O)Nc2ccc(Br)c(C(=O)O)c2)cc1.
What is the InChIKey of 2-bromo-5-[(4-methylphenyl)carbamoylamino]benzoic acid?
The InChIKey is CEYQVWVJTYXTRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O3/c1-9-2-4-10(5-3-9)17-15(21)18-11-6-7-13(16)12(8-11)14(19)20/h2-8H,1H3,(H,19,20)(H2,17,18,21).
What are the key properties of 2-bromo-5-[(4-methylphenyl)carbamoylamino]benzoic acid?
2-bromo-5-[(4-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-bromo-5-[(4-methylphenyl)carbamoylamino]benzoic acid is sourced from PubChem (CID 115295945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).