2-(2,4-dichlorobenzoyl)-3-(dimethylamino)prop-2-enenitrile

• ChemBase ID: 77901
• Molecular Formular: C12H10Cl2N2O
• Molecular Mass: 269.1266
• Monoisotopic Mass: 268.01701831
• SMILES: Clc1ccc(c(c1)Cl)C(=O)/C(=C/N(C)C)/C#N
• Canonical SMILES: N#C/C(=C\N(C)C)/C(=O)c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C12H10Cl2N2O/c1-16(2)7-8(6-15)12(17)10-4-3-9(13)5-11(10)14/h3-5,7H,1-2H3
• InChIKey: YZCIMQOXZWNHSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dichlorobenzoyl)-3-(dimethylamino)prop-2-enenitrile
• IUPAC Traditional name: 2-(2,4-dichlorobenzoyl)-3-(dimethylamino)prop-2-enenitrile
• Synonyms: 2-[(Dimethylamino)methylene]-3-oxo-3-(2,4-dichlorophenyl)propanenitrile 95%

Database IDs

• CAS Number: 138716-56-0
• MDL Number: MFCD05864661
• PubChem SID: 162042744
• PubChem CID: 19991824

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8950384
• LogD (pH = 7.4): 2.8951676
• Log P: 2.8951693
• Molar Refractivity: 69.4762 cm^3
• Polarizability: 25.972607 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant