N-(3-bromophenyl)-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 311256
• Molecular Formular: C14H10BrNO3
• Molecular Mass: 320.1381
• Monoisotopic Mass: 318.98440519
• SMILES: C(=O)(Nc1cc(Br)ccc1)c1cc2c(OCO2)cc1
• Canonical SMILES: Brc1cccc(c1)NC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C14H10BrNO3/c15-10-2-1-3-11(7-10)16-14(17)9-4-5-12-13(6-9)19-8-18-12/h1-7H,8H2,(H,16,17)
• InChIKey: HVHDCHFQYKEWTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-bromophenyl)-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-(3-bromophenyl)-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-(3-bromophenyl)-1,3-benzodioxole-5-carboxamide

Database IDs

• CAS Number: 349114-14-3
• MDL Number: MFCD02211174

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4571166
• LogD (pH = 7.4): 3.4571154
• Log P: 3.4571166
• Molar Refractivity: 74.9812 cm^3
• Polarizability: 28.232801 Å^3
• Polar Surface Area: 47.56 Å^2