3-chloro-6-nitro-1-benzothiophene-2-carbohydrazide

• ChemBase ID: 27150
• Molecular Formular: C9H6ClN3O3S
• Molecular Mass: 271.68024
• Monoisotopic Mass: 270.98183975
• SMILES: c1(sc2c(c1Cl)ccc([N+](=O)[O-])c2)C(=O)NN
• Canonical SMILES: NNC(=O)c1sc2c(c1Cl)ccc(c2)[N+](=O)[O-]
• InChI: InChI=1S/C9H6ClN3O3S/c10-7-5-2-1-4(13(15)16)3-6(5)17-8(7)9(14)12-11/h1-3H,11H2,(H,12,14)
• InChIKey: XBJZTBIUABBHOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-nitro-1-benzothiophene-2-carbohydrazide
• IUPAC Traditional name: 3-chloro-6-nitro-1-benzothiophene-2-carbohydrazide
• Synonyms: 3-Chloro-6-nitro-1-benzothiophene-2-carbohydrazide

Database IDs

• CAS Number: 676348-44-0
• MDL Number: MFCD02090811
• PubChem SID: 160990457
• PubChem CID: 3606993

CALCULATED PROPERTIES

• Acid pKa: 12.50087
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0793998
• LogD (pH = 7.4): 2.0798018
• Log P: 2.0799036
• Molar Refractivity: 63.87 cm^3
• Polarizability: 24.679016 Å^3
• Polar Surface Area: 98.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false