3-chloro-5-nitrothiophene-2-carboxamide

• ChemBase ID: 81673
• Molecular Formular: C5H3ClN2O3S
• Molecular Mass: 206.60692
• Monoisotopic Mass: 205.95529065
• SMILES: s1c(cc(c1C(=O)N)Cl)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(c(s1)C(=O)N)Cl
• InChI: InChI=1S/C5H3ClN2O3S/c6-2-1-3(8(10)11)12-4(2)5(7)9/h1H,(H2,7,9)
• InChIKey: XJHPBKHQFXNRAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-nitrothiophene-2-carboxamide
• IUPAC Traditional name: 3-chloro-5-nitrothiophene-2-carboxamide
• Synonyms: 3-chloro-5-nitrothiophene-2-carboxamide

Database IDs

• MDL Number: MFCD00661957
• PubChem SID: 162068792
• PubChem CID: 2777604

CALCULATED PROPERTIES

• Acid pKa: 10.996438
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4467936
• LogD (pH = 7.4): 1.4468905
• Log P: 1.4467924
• Molar Refractivity: 43.3157 cm^3
• Polarizability: 16.017591 Å^3
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true