3-[3-(dimethylamino)phenyl]-3-oxopropanenitrile

• ChemBase ID: 797790
• Molecular Formular: C11H12N2O
• Molecular Mass: 188.22578
• Monoisotopic Mass: 188.09496301
• SMILES: C(#N)CC(=O)c1cc(ccc1)N(C)C
• Canonical SMILES: N#CCC(=O)c1cccc(c1)N(C)C
• InChI: InChI=1S/C11H12N2O/c1-13(2)10-5-3-4-9(8-10)11(14)6-7-12/h3-5,8H,6H2,1-2H3
• InChIKey: YJUXSNSKJGQSBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(dimethylamino)phenyl]-3-oxopropanenitrile
• IUPAC Traditional name: 3-[3-(dimethylamino)phenyl]-3-oxopropanenitrile
• Synonyms: 3-(3-Dimethylamino-phenyl)-3-oxo-propionitrile

Database IDs

• CAS Number: 887591-49-3

CALCULATED PROPERTIES

• Acid pKa: 8.786607
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5799863
• LogD (pH = 7.4): 1.5715367
• Log P: 1.5891145
• Molar Refractivity: 56.2128 cm^3
• Polarizability: 20.56579 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%