4-[(1E)-2-nitroprop-1-en-1-yl]-2H-1,3-benzodioxole

• ChemBase ID: 175414
• Molecular Formular: C10H9NO4
• Molecular Mass: 207.18276
• Monoisotopic Mass: 207.05315777
• SMILES: c12c(cccc1/C=C(\C)/[N+](=O)[O-])OCO2
• Canonical SMILES: [O-][N+](=O)/C(=C/c1cccc2c1OCO2)/C
• InChI: InChI=1S/C10H9NO4/c1-7(11(12)13)5-8-3-2-4-9-10(8)15-6-14-9/h2-5H,6H2,1H3/b7-5+
• InChIKey: FFOGDLITZIVKQY-FNORWQNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1E)-2-nitroprop-1-en-1-yl]-2H-1,3-benzodioxole
• IUPAC Traditional name: 4-[(1E)-2-nitroprop-1-en-1-yl]-2H-1,3-benzodioxole
• Synonyms: 4-(2-Nitro-1-propenyl)-1,3-benzodioxole; 4-(2-Nitro-1-propenyl)-1,3-benzodioxole

Database IDs

• CAS Number: 86029-47-2
• PubChem SID: 164231324
• PubChem CID: 6537090

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8229208
• LogD (pH = 7.4): 1.8229208
• Log P: 1.8229208
• Molar Refractivity: 53.6343 cm^3
• Polarizability: 20.102097 Å^3
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol

DETAILS

Toronto Research Chemicals - N519700

Used in the preparation of MDMA analog.