2-cyano-N-(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

• ChemBase ID: 232011
• Molecular Formular: C11H9N3O5
• Molecular Mass: 263.20626
• Monoisotopic Mass: 263.0542204
• SMILES: c1([N+](=O)[O-])c(cc2c(c1)OCCO2)NC(=O)CC#N
• Canonical SMILES: N#CCC(=O)Nc1cc2OCCOc2cc1[N+](=O)[O-]
• InChI: InChI=1S/C11H9N3O5/c12-2-1-11(15)13-7-5-9-10(19-4-3-18-9)6-8(7)14(16)17/h5-6H,1,3-4H2,(H,13,15)
• InChIKey: GNOYBLOYMSSKNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-N-(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
• IUPAC Traditional name: 2-cyano-N-(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
• Synonyms: 2-Cyano-N-(7-nitro-2,3-dihydro-benzo[1,4]dioxin-6-yl)-acetamide

Database IDs

• MDL Number: MFCD03987220
• PubChem SID: 164287921
• PubChem CID: 3844299

CALCULATED PROPERTIES

• Acid pKa: 9.028786
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.61412185
• LogD (pH = 7.4): 0.6041572
• Log P: 0.6142502
• Molar Refractivity: 64.5265 cm^3
• Polarizability: 23.281006 Å^3
• Polar Surface Area: 117.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.231

Product Information

• Purity: 95%