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

• ChemBase ID: 292873
• Molecular Formular: C15H14N2O2
• Molecular Mass: 254.28386
• Monoisotopic Mass: 254.1055277
• SMILES: C(c1ccccc1)N1Cc2cccc(c2C1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc2c1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C15H14N2O2/c18-17(19)15-8-4-7-13-10-16(11-14(13)15)9-12-5-2-1-3-6-12/h1-8H,9-11H2
• InChIKey: FBIQGFYGALSPNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 127168-67-6
• PubChem SID: 180678404
• PubChem CID: 14795860

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1865304
• LogD (pH = 7.4): 3.2646077
• Log P: 3.3303273
• Molar Refractivity: 74.0884 cm^3
• Polarizability: 28.088675 Å^3
• Polar Surface Area: 46.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%