2-[(E)-2-(4-nitrophenyl)diazen-1-yl]propanedinitrile

• ChemBase ID: 175190
• Molecular Formular: C9H5N5O2
• Molecular Mass: 215.1683
• Monoisotopic Mass: 215.04432443
• SMILES: N(=N\C(C#N)C#N)/c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: N#CC(/N=N/c1ccc(cc1)[N+](=O)[O-])C#N
• InChI: InChI=1S/C9H5N5O2/c10-5-8(6-11)13-12-7-1-3-9(4-2-7)14(15)16/h1-4,8H/b13-12+
• InChIKey: JGNLOOXOIBSOLU-OUKQBFOZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(E)-2-(4-nitrophenyl)diazen-1-yl]propanedinitrile
• IUPAC Traditional name: 2-[(E)-2-(4-nitrophenyl)diazen-1-yl]propanedinitrile
• Synonyms: Acetone 4-Nitrophenylhydrazone; 2-(4-Nitrophenyl)hydrazone Propanone; 4-Nitrobenzeneazomalononitrile

Database IDs

• CAS Number: 1080-02-0
• PubChem SID: 164231100
• PubChem CID: 19496

CALCULATED PROPERTIES

• Acid pKa: 3.501747
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.124273695
• LogD (pH = 7.4): -0.9567877
• Log P: 1.8154747
• Molar Refractivity: 55.9332 cm^3
• Polarizability: 19.206488 Å^3
• Polar Surface Area: 118.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Yellow Solid