2-chloro-1-(5-nitro-2,3-dihydro-1H-indol-1-yl)ethan-1-one

• ChemBase ID: 251975
• Molecular Formular: C10H9ClN2O3
• Molecular Mass: 240.64306
• Monoisotopic Mass: 240.03016984
• SMILES: N1(c2c(cc([N+](=O)[O-])cc2)CC1)C(=O)CCl
• Canonical SMILES: ClCC(=O)N1CCc2c1ccc(c2)[N+](=O)[O-]
• InChI: InChI=1S/C10H9ClN2O3/c11-6-10(14)12-4-3-7-5-8(13(15)16)1-2-9(7)12/h1-2,5H,3-4,6H2
• InChIKey: KGIVJRJHRKEQAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(5-nitro-2,3-dihydro-1H-indol-1-yl)ethan-1-one
• IUPAC Traditional name: 2-chloro-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone
• Synonyms: 1-(chloroacetyl)-5-nitroindoline

Database IDs

• MDL Number: MFCD09040374
• PubChem SID: 164307885
• PubChem CID: 16227059

CALCULATED PROPERTIES

• Acid pKa: 16.776892
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5922388
• LogD (pH = 7.4): 1.5922388
• Log P: 1.5922388
• Molar Refractivity: 59.4244 cm^3
• Polarizability: 21.96925 Å^3
• Polar Surface Area: 66.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.018

Product Information

• Purity: 95%