2-(4-bromobenzoyl)-3-(dimethylamino)prop-2-enenitrile

• ChemBase ID: 77871
• Molecular Formular: C12H11BrN2O
• Molecular Mass: 279.13254
• Monoisotopic Mass: 278.00547498
• SMILES: Brc1ccc(cc1)C(=O)/C(=C/N(C)C)/C#N
• Canonical SMILES: CN(/C=C(/C(=O)c1ccc(cc1)Br)\C#N)C
• InChI: InChI=1S/C12H11BrN2O/c1-15(2)8-10(7-14)12(16)9-3-5-11(13)6-4-9/h3-6,8H,1-2H3
• InChIKey: HFPTXOGUUFRBIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromobenzoyl)-3-(dimethylamino)prop-2-enenitrile
• IUPAC Traditional name: 2-(4-bromobenzoyl)-3-(dimethylamino)prop-2-enenitrile
• Synonyms: 2-[(4-Bromophenyl)carbonyl]-3-(dimethylamino)prop-2-enenitrile; 2-(4-Bromobenzoyl)-3-(dimethylamino)acrylonitrile

Database IDs

• CAS Number: 52200-18-7
• MDL Number: MFCD03453097
• PubChem SID: 162042714
• PubChem CID: 22317021

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4556787
• LogD (pH = 7.4): 2.4558306
• Log P: 2.4558325
• Molar Refractivity: 67.4894 cm^3
• Polarizability: 24.953857 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant