(2E)-3-(6-nitro-2,4-dihydro-1,3-benzodioxin-8-yl)prop-2-enoic acid

• ChemBase ID: 250365
• Molecular Formular: C11H9NO6
• Molecular Mass: 251.19226
• Monoisotopic Mass: 251.04298701
• SMILES: [N+](=O)(c1cc2c(c(/C=C/C(=O)O)c1)OCOC2)[O-]
• Canonical SMILES: OC(=O)/C=C/c1cc(cc2c1OCOC2)[N+](=O)[O-]
• InChI: InChI=1S/C11H9NO6/c13-10(14)2-1-7-3-9(12(15)16)4-8-5-17-6-18-11(7)8/h1-4H,5-6H2,(H,13,14)/b2-1+
• InChIKey: MCPJKEKUWWGPCL-OWOJBTEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(6-nitro-2,4-dihydro-1,3-benzodioxin-8-yl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(6-nitro-2,4-dihydro-1,3-benzodioxin-8-yl)prop-2-enoic acid
• Synonyms: (2E)-3-(6-nitro-4H-1,3-benzodioxin-8-yl)acrylic acid

Database IDs

• MDL Number: MFCD07345660
• PubChem SID: 164306275
• PubChem CID: 7130986

CALCULATED PROPERTIES

• Acid pKa: 2.9595132
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.7665781
• LogD (pH = 7.4): -1.7464528
• Log P: 1.732752
• Molar Refractivity: 61.2554 cm^3
• Polarizability: 22.550838 Å^3
• Polar Surface Area: 101.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 235 - 237°C
• Hydrophobicity(logP): 1.25

Product Information

• Purity: 95%