ethyl 7-nitro-2H-1,3-benzodioxole-5-carboxylate

• ChemBase ID: 248160
• Molecular Formular: C10H9NO6
• Molecular Mass: 239.18156
• Monoisotopic Mass: 239.04298701
• SMILES: c1([N+](=O)[O-])c2c(cc(c1)C(=O)OCC)OCO2
• Canonical SMILES: CCOC(=O)c1cc2OCOc2c(c1)[N+](=O)[O-]
• InChI: InChI=1S/C10H9NO6/c1-2-15-10(12)6-3-7(11(13)14)9-8(4-6)16-5-17-9/h3-4H,2,5H2,1H3
• InChIKey: FHJSVGYPVQYJIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 7-nitro-2H-1,3-benzodioxole-5-carboxylate
• IUPAC Traditional name: ethyl 7-nitro-2H-1,3-benzodioxole-5-carboxylate
• Synonyms: ethyl 7-nitro-2H-1,3-benzodioxole-5-carboxylate

Database IDs

• MDL Number: MFCD12412148
• PubChem SID: 164304070
• PubChem CID: 43449048

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8967484
• LogD (pH = 7.4): 1.8967484
• Log P: 1.8967484
• Molar Refractivity: 55.9235 cm^3
• Polarizability: 21.125727 Å^3
• Polar Surface Area: 90.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.705

Product Information

• Purity: 95%