N-(2-nitrophenyl)quinoline-2-carboxamide

• ChemBase ID: 261278
• Molecular Formular: C16H11N3O3
• Molecular Mass: 293.27684
• Monoisotopic Mass: 293.08004123
• SMILES: [N+](=O)(c1c(NC(=O)c2nc3c(cc2)cccc3)cccc1)[O-]
• Canonical SMILES: O=C(c1ccc2c(n1)cccc2)Nc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C16H11N3O3/c20-16(18-13-7-3-4-8-15(13)19(21)22)14-10-9-11-5-1-2-6-12(11)17-14/h1-10H,(H,18,20)
• InChIKey: DHDGLTJOCMHBJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-nitrophenyl)quinoline-2-carboxamide
• IUPAC Traditional name: N-(2-nitrophenyl)quinoline-2-carboxamide
• Synonyms: N-(2-nitrophenyl)quinoline-2-carboxamide

Database IDs

• MDL Number: MFCD00498368
• PubChem SID: 164317188
• PubChem CID: 3449483

CALCULATED PROPERTIES

• Acid pKa: 7.8235583
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5466642
• LogD (pH = 7.4): 3.4177418
• Log P: 3.5486197
• Molar Refractivity: 82.4655 cm^3
• Polarizability: 31.413399 Å^3
• Polar Surface Area: 87.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73 - 75°C
• Hydrophobicity(logP): 3.107

Product Information

• Purity: 95%