3-[(4-Bromo-2-methylphenyl)amino]-3-oxopropanoic acid

Substructure search Find similar structures

Basic information

Standard SMILES: Cc1cc(Br)ccc1NC(=O)CC(=O)O
InChIKey: FVGBDIRMDCYICO-UHFFFAOYSA-N
Molecular formula: C10H10BrNO3
Average molar mass: 272.09 g/mol

Names & identifiers

Preferred name: 3-[(4-Bromo-2-methylphenyl)amino]-3-oxopropanoic acid
IUPAC: 3-(4-bromo-2-methylanilino)-3-oxopropanoic acid

Names & synonyms

SCHEMBL9416712SCHEMBL30894835FVGBDIRMDCYICO-UHFFFAOYSA-NAKOS0115134573[(4-bromo-2-methylphenyl)amino]-3-oxopropanoic acid3-[(4-bromo-2-methylphenyl)amino]-3-oxopropanoic acid

Database identifiers

PubChem CID: 12934869

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 66.4 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 15
Formal charge: 0
Complexity: 257

Related reactions

7 records

New reaction record

HRID 184185As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 486984As productuspto-grants-1994_03

HRID 486998As reactantuspto-grants-1994_03

HRID 893192As productuspto-grants-1992_06

HRID 893208As reactantuspto-grants-1992_06

HRID 1218587As productTraining data from https://doi.org/10.1039/C8SC04228D (5/10)

HRID 1563109As reactantTraining data from https://doi.org/10.1039/C8SC04228D (1/10)

Compound notes

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