tert-butyl 5-nitro-2,3-dihydro-1H-isoindole-2-carboxylate

• ChemBase ID: 806396
• Molecular Formular: C13H16N2O4
• Molecular Mass: 264.27714
• Monoisotopic Mass: 264.111007
• SMILES: C1N(Cc2c1ccc(c2)[N+](=O)[O-])C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1Cc2c(C1)ccc(c2)[N+](=O)[O-])OC(C)(C)C
• InChI: InChI=1S/C13H16N2O4/c1-13(2,3)19-12(16)14-7-9-4-5-11(15(17)18)6-10(9)8-14/h4-6H,7-8H2,1-3H3
• InChIKey: QKGLAXAXISGACQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 5-nitro-2,3-dihydro-1H-isoindole-2-carboxylate
• IUPAC Traditional name: tert-butyl 5-nitro-1,3-dihydroisoindole-2-carboxylate
• Synonyms: TERT-BUTYL 5-NITROISOINDOLINE-2-CARBOXYLATE

Database IDs

• CAS Number: 400727-63-1

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.505999
• LogD (pH = 7.4): 2.505999
• Log P: 2.505999
• Molar Refractivity: 69.1762 cm^3
• Polarizability: 26.29811 Å^3
• Polar Surface Area: 72.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%