1-nitro-4-(2-nitrobut-1-en-1-yl)benzene

• ChemBase ID: 239116
• Molecular Formular: C10H10N2O4
• Molecular Mass: 222.1974
• Monoisotopic Mass: 222.06405681
• SMILES: [N+](=O)(/C(=C/c1ccc([N+](=O)[O-])cc1)/CC)[O-]
• Canonical SMILES: CC/C(=C\c1ccc(cc1)[N+](=O)[O-])/[N+](=O)[O-]
• InChI: InChI=1S/C10H10N2O4/c1-2-9(11(13)14)7-8-3-5-10(6-4-8)12(15)16/h3-7H,2H2,1H3
• InChIKey: WFOBQJIBZWZLLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-nitro-4-(2-nitrobut-1-en-1-yl)benzene
• IUPAC Traditional name: 1-nitro-4-(2-nitrobut-1-en-1-yl)benzene
• Synonyms: 1-nitro-4-(2-nitrobut-1-en-1-yl)benzene

Database IDs

• MDL Number: MFCD02245480
• PubChem SID: 164295026
• PubChem CID: 5821950

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.662194
• LogD (pH = 7.4): 2.662194
• Log P: 2.662194
• Molar Refractivity: 59.7161 cm^3
• Polarizability: 21.351751 Å^3
• Polar Surface Area: 91.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.8

Product Information

• Purity: 95%