1-nitro-4-[2-(4-nitrophenyl)ethenyl]benzene

• ChemBase ID: 80077
• Molecular Formular: C14H10N2O4
• Molecular Mass: 270.2402
• Monoisotopic Mass: 270.06405681
• SMILES: [N+](=O)(c1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-])[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)/C=C/c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C14H10N2O4/c17-15(18)13-7-3-11(4-8-13)1-2-12-5-9-14(10-6-12)16(19)20/h1-10H
• InChIKey: CLVIIRIMEIEKOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-nitro-4-[2-(4-nitrophenyl)ethenyl]benzene
• IUPAC Traditional name: 4,4'-dinitrostilbene
• Synonyms: 1-nitro-4-(4-nitroStyryl)benzene

Database IDs

• CAS Number: 2501-02-2
• MDL Number: MFCD00017043
• PubChem SID: 162067197
• PubChem CID: 5377860

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.193055
• LogD (pH = 7.4): 4.193055
• Log P: 4.193055
• Molar Refractivity: 76.1622 cm^3
• Polarizability: 27.242598 Å^3
• Polar Surface Area: 91.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true