2-(2-oxo-2,3-dihydro-1H-indol-3-ylidene)acetonitrile

• ChemBase ID: 273344
• Molecular Formular: C10H6N2O
• Molecular Mass: 170.16744
• Monoisotopic Mass: 170.04801282
• SMILES: C1(=O)/C(=C/C#N)/c2c(N1)cccc2
• Canonical SMILES: N#C/C=C\1/C(=O)Nc2c1cccc2
• InChI: InChI=1S/C10H6N2O/c11-6-5-8-7-3-1-2-4-9(7)12-10(8)13/h1-5H,(H,12,13)
• InChIKey: YLSUPMWMHFXGHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-oxo-2,3-dihydro-1H-indol-3-ylidene)acetonitrile
• IUPAC Traditional name: 2-(2-oxo-1H-indol-3-ylidene)acetonitrile
• Synonyms: 2-(2-oxo-2,3-dihydro-1H-indol-3-ylidene)acetonitrile

Database IDs

• MDL Number: MFCD18838682
• PubChem SID: 164329254
• PubChem CID: 11116472

CALCULATED PROPERTIES

• Acid pKa: 11.166178
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3128442
• LogD (pH = 7.4): 1.3127744
• Log P: 1.3128451
• Molar Refractivity: 50.2577 cm^3
• Polarizability: 17.82598 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.005

Product Information

• Purity: 95%