1-(1,1,3,3,6-pentamethyl-7-nitro-2,3-dihydro-1H-inden-5-yl)-1H-pyrrole

• ChemBase ID: 77990
• Molecular Formular: C18H22N2O2
• Molecular Mass: 298.37948
• Monoisotopic Mass: 298.16812795
• SMILES: n1(c2cc3c(c(c2C)[N+](=O)[O-])C(CC3(C)C)(C)C)cccc1
• Canonical SMILES: [O-][N+](=O)c1c(C)c(cc2c1C(C)(C)CC2(C)C)n1cccc1
• InChI: InChI=1S/C18H22N2O2/c1-12-14(19-8-6-7-9-19)10-13-15(16(12)20(21)22)18(4,5)11-17(13,2)3/h6-10H,11H2,1-5H3
• InChIKey: QBTFBQFAURJLIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,1,3,3,6-pentamethyl-7-nitro-2,3-dihydro-1H-inden-5-yl)-1H-pyrrole
• IUPAC Traditional name: 1-(1,1,3,3,6-pentamethyl-7-nitro-2H-inden-5-yl)pyrrole
• Synonyms: 1-(2,3-Dihydro-7-nitro-1,1,3,3,6-pentamethyl-1H-inden-5-yl)-1H-pyrrole; 1-(7-Nitro-1,1,3,3,6-pentamethylindan-5-yl)-1H-pyrrole

Database IDs

• PubChem SID: 162104340
• PubChem CID: 2803908

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.3367
• LogD (pH = 7.4): 5.3367
• Log P: 5.3367
• Molar Refractivity: 99.1049 cm^3
• Polarizability: 33.9378 Å^3
• Polar Surface Area: 50.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant