9-methyl-3-nitro-9H-carbazole

• ChemBase ID: 79959
• Molecular Formular: C13H10N2O2
• Molecular Mass: 226.2307
• Monoisotopic Mass: 226.07422757
• SMILES: n1(c2c(cc(cc2)[N+](=O)[O-])c2ccccc12)C
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)c1ccccc1n2C
• InChI: InChI=1S/C13H10N2O2/c1-14-12-5-3-2-4-10(12)11-8-9(15(16)17)6-7-13(11)14/h2-8H,1H3
• InChIKey: LUWUTJWWCMXMSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methyl-3-nitro-9H-carbazole
• IUPAC Traditional name: 9-methyl-3-nitrocarbazole
• Synonyms: 9-methyl-3-nitro-9H-carbazole

Database IDs

• CAS Number: 61166-05-0
• MDL Number: MFCD00218829
• PubChem SID: 162044722
• PubChem CID: 148931

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.254546
• LogD (pH = 7.4): 3.254546
• Log P: 3.254546
• Molar Refractivity: 65.6936 cm^3
• Polarizability: 26.696548 Å^3
• Polar Surface Area: 50.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true