2-[(2-nitrophenyl)methylidene]propanedinitrile

• ChemBase ID: 78236
• Molecular Formular: C10H5N3O2
• Molecular Mass: 199.1656
• Monoisotopic Mass: 199.03817642
• SMILES: N#CC(=Cc1ccccc1[N+](=O)[O-])C#N
• Canonical SMILES: N#CC(=Cc1ccccc1[N+](=O)[O-])C#N
• InChI: InChI=1S/C10H5N3O2/c11-6-8(7-12)5-9-3-1-2-4-10(9)13(14)15/h1-5H
• InChIKey: QGESGQINLPXOJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-nitrophenyl)methylidene]propanedinitrile
• IUPAC Traditional name: 2-[(2-nitrophenyl)methylidene]propanedinitrile
• Synonyms: 2-(2-Nitrobenzylidene)malonitrile; 2-Nitrobenzalmalononitrile

Database IDs

• PubChem SID: 162104411
• PubChem CID: 17796

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1125445
• LogD (pH = 7.4): 2.1125445
• Log P: 2.1125445
• Molar Refractivity: 54.4175 cm^3
• Polarizability: 19.110497 Å^3
• Polar Surface Area: 93.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true