2-[3-(1-cyano-1-methylethyl)-5-formylphenyl]-2-methylpropanenitrile

• ChemBase ID: 169432
• Molecular Formular: C15H16N2O
• Molecular Mass: 240.30034
• Monoisotopic Mass: 240.12626314
• SMILES: c1(cc(cc(c1)C(C)(C)C#N)C=O)C(C)(C)C#N
• Canonical SMILES: N#CC(c1cc(C=O)cc(c1)C(C#N)(C)C)(C)C
• InChI: InChI=1S/C15H16N2O/c1-14(2,9-16)12-5-11(8-18)6-13(7-12)15(3,4)10-17/h5-8H,1-4H3
• InChIKey: ASENLPBGAFMFPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(1-cyano-1-methylethyl)-5-formylphenyl]-2-methylpropanenitrile
• IUPAC Traditional name: 2-[3-(1-cyano-1-methylethyl)-5-formylphenyl]-2-methylpropanenitrile
• Synonyms: 5-Formyl-α1,α1,α3,α3-tetramethyl-1,3-benzenediacetonitrile; 2,2'-(5-Formyl-1,3-phenylene)di(2-methylpropionitrile); 5-Formyl-α,α,α',α'-tetramethyl-1,3-benzenediacetonitrile

Database IDs

• CAS Number: 120511-89-9
• PubChem SID: 162263564
• PubChem CID: 11506981

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2751436
• LogD (pH = 7.4): 3.2751436
• Log P: 3.2751436
• Molar Refractivity: 71.3668 cm^3
• Polarizability: 26.626434 Å^3
• Polar Surface Area: 64.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloroform; Methanol
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - F701010

Intermediate in the synthesis of Anastrozole impurity E (T291495).