1-(2-amino-5-nitrothiophen-3-yl)ethan-1-one

• ChemBase ID: 74528
• Molecular Formular: C6H6N2O3S
• Molecular Mass: 186.18844
• Monoisotopic Mass: 186.00991306
• SMILES: [N+](=O)(c1cc(c(s1)N)C(=O)C)[O-]
• Canonical SMILES: [O-][N+](=O)c1sc(c(c1)C(=O)C)N
• InChI: InChI=1S/C6H6N2O3S/c1-3(9)4-2-5(8(10)11)12-6(4)7/h2H,7H2,1H3
• InChIKey: VOZSABVICTUWLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-amino-5-nitrothiophen-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(2-amino-5-nitrothiophen-3-yl)ethanone
• Synonyms: 2-Amino-3-methylcarbonyl-5-nitrothiophene

Database IDs

• MDL Number: MFCD03788263
• PubChem SID: 162039447
• PubChem CID: 2737609

CALCULATED PROPERTIES

• Acid pKa: 15.287311
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4043854
• LogD (pH = 7.4): 1.4043854
• Log P: 1.4043854
• Molar Refractivity: 43.9115 cm^3
• Polarizability: 15.96135 Å^3
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true