3-oxo-4-[(2Z)-1,3,3-trimethyl-2,3-dihydro-1H-indol-2-ylidene]butanenitrile

• ChemBase ID: 229094
• Molecular Formular: C15H16N2O
• Molecular Mass: 240.30034
• Monoisotopic Mass: 240.12626314
• SMILES: C\1(=C/C(=O)CC#N)/N(c2c(C1(C)C)cccc2)C
• Canonical SMILES: N#CCC(=O)/C=C/1\N(C)c2c(C1(C)C)cccc2
• InChI: InChI=1S/C15H16N2O/c1-15(2)12-6-4-5-7-13(12)17(3)14(15)10-11(18)8-9-16/h4-7,10H,8H2,1-3H3/b14-10-
• InChIKey: FFYNSCICOOBTIU-UVTDQMKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-4-[(2Z)-1,3,3-trimethyl-2,3-dihydro-1H-indol-2-ylidene]butanenitrile
• IUPAC Traditional name: 3-oxo-4-[(2Z)-1,3,3-trimethylindol-2-ylidene]butanenitrile
• Synonyms: 3-Oxo-4-(1,3,3-trimethyl-1,3-dihydro-indol-2-ylidene)-butyronitrile

Database IDs

• CAS Number: 97214-25-0
• MDL Number: MFCD06660585
• PubChem SID: 164285004
• PubChem CID: 5941298

CALCULATED PROPERTIES

• Acid pKa: 7.9742484
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7888422
• LogD (pH = 7.4): 2.6877933
• Log P: 2.790299
• Molar Refractivity: 73.6187 cm^3
• Polarizability: 26.98014 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%