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

• ChemBase ID: 815652
• Molecular Formular: C8H9ClN2O2
• Molecular Mass: 200.62226
• Monoisotopic Mass: 200.03525522
• SMILES: Cl.C1NCc2c1cccc2[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc2c1CNC2.Cl
• InChI: InChI=1S/C8H8N2O2.ClH/c11-10(12)8-3-1-2-6-4-9-5-7(6)8;/h1-3,9H,4-5H2;1H
• InChIKey: QQCXKKIPWXYQDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitro-2,3-dihydro-1H-isoindole hydrochloride
• IUPAC Traditional name: 4-nitro-2,3-dihydro-1H-isoindole hydrochloride
• Synonyms: 4-nitroisoindoline hydrochloride

Database IDs

• CAS Number: 1159826-78-4

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5285702
• LogD (pH = 7.4): 0.16570954
• Log P: 1.2228061
• Molar Refractivity: 44.1811 cm^3
• Polarizability: 16.670713 Å^3
• Polar Surface Area: 55.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%