6-nitro-1H-indole

• ChemBase ID: 13742
• Molecular Formular: C8H6N2O2
• Molecular Mass: 162.14544
• Monoisotopic Mass: 162.04292744
• SMILES: [nH]1ccc2ccc(cc12)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C8H6N2O2/c11-10(12)7-2-1-6-3-4-9-8(6)5-7/h1-5,9H
• InChIKey: PSWCIARYGITEOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-nitro-1H-indole
• IUPAC Traditional name: 6-nitro-1H-indole
• Synonyms: 6-Nitro-1H-indole; 6-Nitroindole; 6-Nitroindole; 6-硝基吲哚

Database IDs

• CAS Number: 4769-96-4
• EC Number: 225-311-0
• MDL Number: MFCD00051497
• Beilstein Number: 135977
• PubChem SID: 160977049
• PubChem CID: 78502

CALCULATED PROPERTIES

• Acid pKa: 13.420416
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.011992
• LogD (pH = 7.4): 2.0119915
• Log P: 2.011992
• Molar Refractivity: 43.465 cm^3
• Polarizability: 17.390114 Å^3
• Polar Surface Area: 58.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141-145°C; 143-144°C
• Hydrophobicity(logP): 2.235

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT, IRRITANT-HARMFUL
• TSCA Listed: false; 否

Product Information

• Purity: 95%; 97%; 98%