3-(5-Bromo-2-methoxyphenyl)prop-2-enoic acid

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Basic information

Standard SMILES: COc1ccc(Br)cc1C=CC(=O)O
InChIKey: QABZTGNRWBRJBO-UHFFFAOYSA-N
Molecular formula: C10H9BrO3
Average molar mass: 257.08 g/mol
Monoisotopic mass: 255.97351

Names & identifiers

Preferred name: 3-(5-Bromo-2-methoxyphenyl)prop-2-enoic acid
IUPAC: 3-(5-bromo-2-methoxyphenyl)prop-2-enoic acid

Names & synonyms

3-(5-bromo-2-methoxyphenyl)prop-2-enoic acidChemDiv3_001256SCHEMBL1285840SY078788DB-0496613-(5-Bromo-2-methoxyphenyl)-2-propenoic acid3-(5-bromo-2-methoxy-phenyl)prop-2-enoic acid

Database identifiers

PubChem CID: 676161

Properties

Computed structural properties

XLogP: 2.5
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 14
Formal charge: 0
Complexity: 227

Related reactions

1 records

New reaction record

HRID 109121As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

Compound notes

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