6-bromo-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 312655
• Molecular Formular: C8H6BrNO3
• Molecular Mass: 244.04214
• Monoisotopic Mass: 242.95310506
• SMILES: c1(c(cc2c(c1)OCO2)Br)C(=O)N
• Canonical SMILES: NC(=O)c1cc2OCOc2cc1Br
• InChI: InChI=1S/C8H6BrNO3/c9-5-2-7-6(12-3-13-7)1-4(5)8(10)11/h1-2H,3H2,(H2,10,11)
• InChIKey: XAJNDBMJYKWZRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: 6-bromo-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: 6-bromo-1,3-benzodioxole-5-carboxamide

Database IDs

• CAS Number: 82463-74-9
• MDL Number: MFCD08753029

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2158719
• LogD (pH = 7.4): 1.2158735
• Log P: 1.2158722
• Molar Refractivity: 48.5261 cm^3
• Polarizability: 18.698336 Å^3
• Polar Surface Area: 61.55 Å^2