2-[(4-nitrophenyl)methylidene]propanedinitrile

• ChemBase ID: 41855
• Molecular Formular: C10H5N3O2
• Molecular Mass: 199.1656
• Monoisotopic Mass: 199.03817642
• SMILES: c1c(ccc(c1)C=C(C#N)C#N)[N+](=O)[O-]
• Canonical SMILES: N#CC(=Cc1ccc(cc1)[N+](=O)[O-])C#N
• InChI: InChI=1S/C10H5N3O2/c11-6-9(7-12)5-8-1-3-10(4-2-8)13(14)15/h1-5H
• InChIKey: BDTIGNGBIBFXSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-nitrophenyl)methylidene]propanedinitrile
• IUPAC Traditional name: 2-[(4-nitrophenyl)methylidene]propanedinitrile
• Synonyms: 2-[(4-Nitrophenyl)methylene]malononitrile

Database IDs

• CAS Number: 2700-23-4
• MDL Number: MFCD00159003
• PubChem SID: 162046618
• PubChem CID: 2041

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: 19.107714 Å^3
• Polar Surface Area: 93.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151 °C; 149-151°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%