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

• ChemBase ID: 77856
• Molecular Formular: C17H23N3O3
• Molecular Mass: 317.38282
• Monoisotopic Mass: 317.17394161
• SMILES: N1(c2cc3c(c(c2C)[N+](=O)[O-])C(CC3(C)C)(C)C)C(=O)NCC1
• Canonical SMILES: O=C1NCCN1c1cc2c(c(c1C)[N+](=O)[O-])C(CC2(C)C)(C)C
• InChI: InChI=1S/C17H23N3O3/c1-10-12(19-7-6-18-15(19)21)8-11-13(14(10)20(22)23)17(4,5)9-16(11,2)3/h8H,6-7,9H2,1-5H3,(H,18,21)
• InChIKey: CXGOCBYSCCQVGY-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)imidazolidin-2-one
• IUPAC Traditional name: 1-(1,1,3,3,6-pentamethyl-7-nitro-2H-inden-5-yl)imidazolidin-2-one
• Synonyms: 1-(2,3-Dihydro-7-nitro-1,1,3,3,6-pentamethyl-1H-inden-5-yl)imidazolidin-2-one; 1-(7-Nitro-1,1,3,3,6-pentamethylindan-5-yl)imidazolidin-2-one

Database IDs

• PubChem SID: 162104338
• PubChem CID: 45933809

CALCULATED PROPERTIES

• Acid pKa: 15.584463
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4288514
• LogD (pH = 7.4): 3.4288514
• Log P: 3.4288514
• Molar Refractivity: 88.9358 cm^3
• Polarizability: 33.109314 Å^3
• Polar Surface Area: 78.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant