1-nitro-4-[(1E)-2-nitroprop-1-en-1-yl]benzene

• ChemBase ID: 58431
• Molecular Formular: C9H8N2O4
• Molecular Mass: 208.17082
• Monoisotopic Mass: 208.04840675
• SMILES: c1c(ccc(c1)/C=C(/[N+](=O)[O-])\C)[N+](=O)[O-]
• Canonical SMILES: C/C(=C\c1ccc(cc1)[N+](=O)[O-])/[N+](=O)[O-]
• InChI: InChI=1S/C9H8N2O4/c1-7(10(12)13)6-8-2-4-9(5-3-8)11(14)15/h2-6H,1H3/b7-6+
• InChIKey: KSKLHQQKAFMWSA-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-nitro-4-[(1E)-2-nitroprop-1-en-1-yl]benzene
• IUPAC Traditional name: 1-nitro-4-[(1E)-2-nitroprop-1-en-1-yl]benzene
• Synonyms: 1-Nitro-4-[(1E)-2-nitroprop-1-en-1-yl]benzene

Database IDs

• MDL Number: MFCD00176486
• PubChem SID: 162063194
• PubChem CID: 5355964

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1396716
• LogD (pH = 7.4): 2.1396716
• Log P: 2.1396716
• Molar Refractivity: 55.1921 cm^3
• Polarizability: 19.527508 Å^3
• Polar Surface Area: 91.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false