3-(2H-1,3-benzodioxol-5-yl)-1-(2-nitrophenyl)prop-2-en-1-one

• ChemBase ID: 83971
• Molecular Formular: C16H11NO5
• Molecular Mass: 297.26224
• Monoisotopic Mass: 297.06372246
• SMILES: [N+](=O)(c1ccccc1C(=O)/C=C/c1cc2c(cc1)OCO2)[O-]
• Canonical SMILES: O=C(c1ccccc1[N+](=O)[O-])/C=C/c1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H11NO5/c18-14(12-3-1-2-4-13(12)17(19)20)7-5-11-6-8-15-16(9-11)22-10-21-15/h1-9H,10H2
• InChIKey: JBPHVKCHXMKECM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-1-(2-nitrophenyl)prop-2-en-1-one
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-1-(2-nitrophenyl)prop-2-en-1-one
• Synonyms: 3-(1,3-benzodioxol-5-yl)-1-(2-nitrophenyl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD00219911
• PubChem SID: 162071087
• PubChem CID: 5709402

CALCULATED PROPERTIES

• Acid pKa: 15.618819
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.453543
• LogD (pH = 7.4): 3.453543
• Log P: 3.453543
• Molar Refractivity: 79.9686 cm^3
• Polarizability: 29.686417 Å^3
• Polar Surface Area: 81.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true