2-nitro-4-(thiophene-2-carbonyl)aniline

• ChemBase ID: 160338
• Molecular Formular: C11H8N2O3S
• Molecular Mass: 248.25782
• Monoisotopic Mass: 248.02556313
• SMILES: c1(cccs1)C(=O)c1cc(c(cc1)N)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1N)C(=O)c1cccs1
• InChI: InChI=1S/C11H8N2O3S/c12-8-4-3-7(6-9(8)13(15)16)11(14)10-2-1-5-17-10/h1-6H,12H2
• InChIKey: JYEFXNUTHWKKGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitro-4-(thiophene-2-carbonyl)aniline
• IUPAC Traditional name: 2-nitro-4-(thiophene-2-carbonyl)aniline
• Synonyms: 2-(4-Amino-3-nitrobenzoyl)thiophene; 4-Amino-3-nitrophenyl 2-thienyl Ketone; (4-Amino-3-nitrophenyl)-(2-thienyl)methanon

Database IDs

• CAS Number: 31431-30-8
• PubChem SID: 162254473
• PubChem CID: 2832020

CALCULATED PROPERTIES

• Acid pKa: 14.950638
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1065385
• LogD (pH = 7.4): 3.1065385
• Log P: 3.1065385
• Molar Refractivity: 65.5485 cm^3
• Polarizability: 23.71184 Å^3
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone
• Apperance: Canary Yellow Crystalline Solid
• Melting Point: 170-171°C