3-amino-N-(4-nitrophenyl)-1-benzofuran-2-carboxamide

• ChemBase ID: 115186
• Molecular Formular: C15H11N3O4
• Molecular Mass: 297.26554
• Monoisotopic Mass: 297.07495585
• SMILES: c1(c(c2c(o1)cccc2)N)C(=O)Nc1ccc([N+](=O)[O-])cc1
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)NC(=O)c1oc2c(c1N)cccc2
• InChI: InChI=1S/C15H11N3O4/c16-13-11-3-1-2-4-12(11)22-14(13)15(19)17-9-5-7-10(8-6-9)18(20)21/h1-8H,16H2,(H,17,19)
• InChIKey: LSIBMQYEKZVDLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(4-nitrophenyl)-1-benzofuran-2-carboxamide
• IUPAC Traditional name: 3-amino-N-(4-nitrophenyl)-1-benzofuran-2-carboxamide
• Synonyms: 3-amino-N-(4-nitrophenyl)-1-benzofuran-2-carboxamide

Database IDs

• MDL Number: MFCD09743109
• PubChem SID: 162101373
• PubChem CID: 42281631

CALCULATED PROPERTIES

• Acid pKa: 9.73922
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9052896
• LogD (pH = 7.4): 2.9034283
• Log P: 2.9053135
• Molar Refractivity: 82.3352 cm^3
• Polarizability: 30.331646 Å^3
• Polar Surface Area: 114.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.166

Product Information

• Purity: 95+%