4-chloro-1H-indole-2-carbohydrazide

• ChemBase ID: 22466
• Molecular Formular: C9H8ClN3O
• Molecular Mass: 209.63232
• Monoisotopic Mass: 209.03558957
• SMILES: [nH]1c(cc2c(cccc12)Cl)C(=O)NN
• Canonical SMILES: NNC(=O)c1cc2c([nH]1)cccc2Cl
• InChI: InChI=1S/C9H8ClN3O/c10-6-2-1-3-7-5(6)4-8(12-7)9(14)13-11/h1-4,12H,11H2,(H,13,14)
• InChIKey: ZDDHOJFMLAWOJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1H-indole-2-carbohydrazide
• IUPAC Traditional name: 4-chloro-1H-indole-2-carbohydrazide
• Synonyms: 4-Chloroindole-2-carbohydrazide

Database IDs

• MDL Number: MFCD09839312
• PubChem SID: 160985773
• PubChem CID: 12356855

CALCULATED PROPERTIES

• Acid pKa: 11.845954
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.1491904
• LogD (pH = 7.4): 1.1501917
• Log P: 1.1502182
• Molar Refractivity: 55.3893 cm^3
• Polarizability: 21.672148 Å^3
• Polar Surface Area: 70.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false