5-nitro-2,3-dihydro-1H-isoindole hydrochloride

• ChemBase ID: 283334
• Molecular Formular: C8H9ClN2O2
• Molecular Mass: 200.62226
• Monoisotopic Mass: 200.03525522
• SMILES: [N+](=O)(c1cc2c(cc1)CNC2)[O-].Cl
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)CNC2.Cl
• InChI: InChI=1S/C8H8N2O2.ClH/c11-10(12)8-2-1-6-4-9-5-7(6)3-8;/h1-3,9H,4-5H2;1H
• InChIKey: ZUBXSPGLHKLBCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-2,3-dihydro-1H-isoindole hydrochloride
• IUPAC Traditional name: 5-nitro-2,3-dihydro-1H-isoindole hydrochloride
• Synonyms: 5-nitro-2,3-dihydro-1H-isoindole hydrochloride; 5-NITROISOINDOLINE HYDROCHLORIDE

Database IDs

• CAS Number: 400727-69-7
• MDL Number: MFCD08234716
• PubChem SID: 180668865
• PubChem CID: 44203005

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7208443
• LogD (pH = 7.4): -0.13767405
• Log P: 1.2228061
• Molar Refractivity: 44.1811 cm^3
• Polarizability: 16.67033 Å^3
• Polar Surface Area: 55.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.779

Product Information

• Purity: 95%; 98%