5-nitro-1-benzothiophene-2-carbohydrazide

• ChemBase ID: 230464
• Molecular Formular: C9H7N3O3S
• Molecular Mass: 237.23518
• Monoisotopic Mass: 237.0208121
• SMILES: c1(sc2c(c1)cc([N+](=O)[O-])cc2)C(=O)NN
• Canonical SMILES: NNC(=O)c1cc2c(s1)ccc(c2)[N+](=O)[O-]
• InChI: InChI=1S/C9H7N3O3S/c10-11-9(13)8-4-5-3-6(12(14)15)1-2-7(5)16-8/h1-4H,10H2,(H,11,13)
• InChIKey: ABXPPZCMVGQVLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-1-benzothiophene-2-carbohydrazide
• IUPAC Traditional name: 5-nitro-1-benzothiophene-2-carbohydrazide
• Synonyms: 5-Nitro-benzo[b]thiophene-2-carboxylic acid hydrazide

Database IDs

• MDL Number: MFCD04085897
• PubChem SID: 164286374
• PubChem CID: 3847168

CALCULATED PROPERTIES

• Acid pKa: 13.684359
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4752868
• LogD (pH = 7.4): 1.4758514
• Log P: 1.4758588
• Molar Refractivity: 60.0694 cm^3
• Polarizability: 22.695381 Å^3
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%