3-amino-5-nitro-1-benzothiophene-2-carbohydrazide

• ChemBase ID: 34221
• Molecular Formular: C9H8N4O3S
• Molecular Mass: 252.24982
• Monoisotopic Mass: 252.03171114
• SMILES: c1c2c(cc(c1)[N+](=O)[O-])c(c(s2)C(=O)NN)N
• Canonical SMILES: NNC(=O)c1sc2c(c1N)cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C9H8N4O3S/c10-7-5-3-4(13(15)16)1-2-6(5)17-8(7)9(14)12-11/h1-3H,10-11H2,(H,12,14)
• InChIKey: WZYXPAJZCKGLJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-nitro-1-benzothiophene-2-carbohydrazide
• IUPAC Traditional name: 3-amino-5-nitro-1-benzothiophene-2-carbohydrazide
• Synonyms: 3-Amino-5-nitro-1-benzothiophene-2-carbohydrazide

Database IDs

• MDL Number: MFCD08547642
• PubChem SID: 160997528
• PubChem CID: 16459965

CALCULATED PROPERTIES

• Acid pKa: 15.113916
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.2962341
• LogD (pH = 7.4): 1.2969241
• Log P: 1.2969328
• Molar Refractivity: 64.7698 cm^3
• Polarizability: 23.839672 Å^3
• Polar Surface Area: 126.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false