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

• ChemBase ID: 74524
• Molecular Formular: C7H8N2O3S
• Molecular Mass: 200.21502
• Monoisotopic Mass: 200.02556313
• SMILES: [N+](=O)(c1cc(c(s1)N)C(=O)CC)[O-]
• Canonical SMILES: CCC(=O)c1cc(sc1N)[N+](=O)[O-]
• InChI: InChI=1S/C7H8N2O3S/c1-2-5(10)4-3-6(9(11)12)13-7(4)8/h3H,2,8H2,1H3
• InChIKey: NHYBBSKZVQALBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-amino-5-nitrothiophen-3-yl)propan-1-one
• IUPAC Traditional name: 1-(2-amino-5-nitrothiophen-3-yl)propan-1-one
• Synonyms: 2-Amino-3-ethylcarbonyl-5-nitrothiophene

Database IDs

• MDL Number: MFCD03788262
• PubChem SID: 162039443
• PubChem CID: 2737606

CALCULATED PROPERTIES

• Acid pKa: 15.748348
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1049213
• LogD (pH = 7.4): 2.1049213
• Log P: 2.1049213
• Molar Refractivity: 48.5384 cm^3
• Polarizability: 17.769327 Å^3
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true