4-benzoyl-4-(2-cyanoethyl)heptanedinitrile

• ChemBase ID: 76757
• Molecular Formular: C17H17N3O
• Molecular Mass: 279.33638
• Monoisotopic Mass: 279.13716218
• SMILES: N#CCCC(C(=O)c1ccccc1)(CCC#N)CCC#N
• Canonical SMILES: N#CCCC(C(=O)c1ccccc1)(CCC#N)CCC#N
• InChI: InChI=1S/C17H17N3O/c18-12-4-9-17(10-5-13-19,11-6-14-20)16(21)15-7-2-1-3-8-15/h1-3,7-8H,4-6,9-11H2
• InChIKey: CJSOIFOTLJQHEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzoyl-4-(2-cyanoethyl)heptanedinitrile
• IUPAC Traditional name: 4-benzoyl-4-(2-cyanoethyl)heptanedinitrile
• Synonyms: 4-Benzoyl-4-(2-cyanoethyl)heptanedinitrile; Tris(2-cyanoethyl)acetophenone

Database IDs

• MDL Number: MFCD00019881
• PubChem SID: 162041660
• PubChem CID: 94805

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.210963
• LogD (pH = 7.4): 2.210963
• Log P: 2.210963
• Molar Refractivity: 79.7033 cm^3
• Polarizability: 30.163378 Å^3
• Polar Surface Area: 88.44 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant