4-bromo-3-[[methyl(2-methylprop-2-enyl)carbamoyl]amino]benzoic acid

C13H15BrN2O3 — CID 107814332

IUPAC4-bromo-3-[[methyl(2-methylprop-2-enyl)carbamoyl]amino]benzoic acid
SMILESC=C(C)CN(C)C(=O)Nc1cc(C(=O)O)ccc1Br
InChIInChI=1S/C13H15BrN2O3/c1-8(2)7-16(3)13(19)15-11-6-9(12(17)18)4-5-10(11)14/h4-6H,1,7H2,2-3H3,(H,15,19)(H,17,18)
InChIKeyLSRUJVMBQCQNKA-UHFFFAOYSA-N
MW327.18 g/mol
LogP3.19
Rot. Bonds4

About 4-bromo-3-[[methyl(2-methylprop-2-enyl)carbamoyl]amino]benzoic acid

4-bromo-3-[[methyl(2-methylprop-2-enyl)carbamoyl]amino]benzoic acid (PubChem CID 107814332) has the molecular formula C13H15BrN2O3 and a molecular weight of 327.18 g/mol. Its IUPAC name is 4-bromo-3-[[methyl(2-methylprop-2-enyl)carbamoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-bromo-3-[[methyl(2-methylprop-2-enyl)carbamoyl]amino]benzoic acid
PubChem CID107814332
Molecular FormulaC13H15BrN2O3
Molecular Weight327.18 g/mol
Exact Mass326.03
IUPAC Name4-bromo-3-[[methyl(2-methylprop-2-enyl)carbamoyl]amino]benzoic acid
SMILESC=C(C)CN(C)C(=O)Nc1cc(C(=O)O)ccc1Br
InChIInChI=1S/C13H15BrN2O3/c1-8(2)7-16(3)13(19)15-11-6-9(12(17)18)4-5-10(11)14/h4-6H,1,7H2,2-3H3,(H,15,19)(H,17,18)
InChIKeyLSRUJVMBQCQNKA-UHFFFAOYSA-N
XLogP3.19
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-bromo-3-[[methyl(2-methylprop-2-enyl)carbamoyl]amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[[methyl(2-methylprop-2-enyl)carbamoyl]amino]benzoic acid?
The IUPAC name of 4-bromo-3-[[methyl(2-methylprop-2-enyl)carbamoyl]amino]benzoic acid (CID 107814332) is 4-bromo-3-[[methyl(2-methylprop-2-enyl)carbamoyl]amino]benzoic acid.
What is the SMILES notation for 4-bromo-3-[[methyl(2-methylprop-2-enyl)carbamoyl]amino]benzoic acid?
The canonical SMILES for 4-bromo-3-[[methyl(2-methylprop-2-enyl)carbamoyl]amino]benzoic acid is C=C(C)CN(C)C(=O)Nc1cc(C(=O)O)ccc1Br.
What is the InChIKey of 4-bromo-3-[[methyl(2-methylprop-2-enyl)carbamoyl]amino]benzoic acid?
The InChIKey is LSRUJVMBQCQNKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O3/c1-8(2)7-16(3)13(19)15-11-6-9(12(17)18)4-5-10(11)14/h4-6H,1,7H2,2-3H3,(H,15,19)(H,17,18).
What are the key properties of 4-bromo-3-[[methyl(2-methylprop-2-enyl)carbamoyl]amino]benzoic acid?
4-bromo-3-[[methyl(2-methylprop-2-enyl)carbamoyl]amino]benzoic acid has a molecular weight of 327.18 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[[methyl(2-methylprop-2-enyl)carbamoyl]amino]benzoic acid is sourced from PubChem (CID 107814332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).