3-(5-Bromo-2-cyanophenyl)-2-propenoic acid

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Basic information

CAS: 313519-02-7
Standard SMILES: N#Cc1ccc(Br)cc1C=CC(=O)O
InChIKey: IEKHHQWWABKLPX-UHFFFAOYSA-N
Molecular formula: C10H6BrNO2
Average molar mass: 252.06 g/mol
Monoisotopic mass: 250.95819

Names & identifiers

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

Names & synonyms

3-(5-Bromo-2-cyanophenyl)-2-propenoic acid313519-02-7RefChem:2749223-(5-bromo-2-cyanophenyl)prop-2-enoic acid5-bromo-2-cyanocinnamic acidSCHEMBL18397706DTXSID30126611527514-59-6

Database identifiers

CAS: 313519-02-7
PubChem CID: 765506
DTXSID: DTXSID301266115

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 61.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 292

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