2-(1H-indol-3-ylmethylidene)propanedinitrile

• ChemBase ID: 252268
• Molecular Formular: C12H7N3
• Molecular Mass: 193.20408
• Monoisotopic Mass: 193.06399724
• SMILES: c1(C=C(C#N)C#N)c[nH]c2c1cccc2
• Canonical SMILES: N#CC(=Cc1c[nH]c2c1cccc2)C#N
• InChI: InChI=1S/C12H7N3/c13-6-9(7-14)5-10-8-15-12-4-2-1-3-11(10)12/h1-5,8,15H
• InChIKey: KCGMQWDGOQQAGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-indol-3-ylmethylidene)propanedinitrile
• IUPAC Traditional name: 2-(1H-indol-3-ylmethylidene)propanedinitrile
• Synonyms: (1H-indol-3-ylmethylene)malononitrile

Database IDs

• CAS Number: 75629-62-8
• MDL Number: MFCD00022740
• PubChem SID: 164308178
• PubChem CID: 269623

CALCULATED PROPERTIES

• Acid pKa: 15.67292
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2713225
• LogD (pH = 7.4): 2.2713225
• Log P: 2.2713225
• Molar Refractivity: 58.1793 cm^3
• Polarizability: 22.44332 Å^3
• Polar Surface Area: 63.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.422

Product Information

• Purity: 95%