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

• ChemBase ID: 255012
• Molecular Formular: C11H5N3O
• Molecular Mass: 195.1769
• Monoisotopic Mass: 195.0432618
• SMILES: C1(=O)C(=C(C#N)C#N)c2c(N1)cccc2
• Canonical SMILES: N#CC(=C1C(=O)Nc2c1cccc2)C#N
• InChI: InChI=1S/C11H5N3O/c12-5-7(6-13)10-8-3-1-2-4-9(8)14-11(10)15/h1-4H,(H,14,15)
• InChIKey: IXRCJYBQPZJHRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00175750
• PubChem SID: 164310922
• PubChem CID: 244537

CALCULATED PROPERTIES

• Acid pKa: 10.91965
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1247021
• LogD (pH = 7.4): 1.124579
• Log P: 1.1247036
• Molar Refractivity: 55.3113 cm^3
• Polarizability: 19.522842 Å^3
• Polar Surface Area: 76.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.478

Product Information

• Purity: 95%