2-(4-methoxyphenyl)-8-nitrosoindolizine

• ChemBase ID: 78510
• Molecular Formular: C15H12N2O2
• Molecular Mass: 252.26798
• Monoisotopic Mass: 252.08987763
• SMILES: n12c(cc(c1)c1ccc(cc1)OC)c(ccc2)N=O
• Canonical SMILES: COc1ccc(cc1)c1cc2n(c1)cccc2N=O
• InChI: InChI=1S/C15H12N2O2/c1-19-13-6-4-11(5-7-13)12-9-15-14(16-18)3-2-8-17(15)10-12/h2-10H,1H3
• InChIKey: GUDHKDSATSNXPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenyl)-8-nitrosoindolizine
• IUPAC Traditional name: 2-(4-methoxyphenyl)-8-nitrosoindolizine
• Synonyms: 2-(4-Methoxyphenyl)-8-nitrosoindolizine

Database IDs

• CAS Number: 893612-93-6
• MDL Number: MFCD08056207
• PubChem SID: 162043276
• PubChem CID: 16740475

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.177021
• LogD (pH = 7.4): 3.177022
• Log P: 3.177022
• Molar Refractivity: 75.3135 cm^3
• Polarizability: 29.354704 Å^3
• Polar Surface Area: 43.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic