5-methyl-6-nitro-2,3-dihydro-1H-indole hydrochloride

• ChemBase ID: 246801
• Molecular Formular: C9H11ClN2O2
• Molecular Mass: 214.64884
• Monoisotopic Mass: 214.05090528
• SMILES: [N+](=O)(c1cc2c(cc1C)CCN2)[O-].Cl
• Canonical SMILES: [O-][N+](=O)c1cc2NCCc2cc1C.Cl
• InChI: InChI=1S/C9H10N2O2.ClH/c1-6-4-7-2-3-10-8(7)5-9(6)11(12)13;/h4-5,10H,2-3H2,1H3;1H
• InChIKey: IWDXKJFRAPUDMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-6-nitro-2,3-dihydro-1H-indole hydrochloride
• IUPAC Traditional name: 5-methyl-6-nitro-2,3-dihydro-1H-indole hydrochloride
• Synonyms: 5-methyl-6-nitro-2,3-dihydro-1H-indole hydrochloride

Database IDs

• PubChem SID: 164302711
• PubChem CID: 71758075

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9292026
• LogD (pH = 7.4): 1.9391892
• Log P: 1.9393181
• Molar Refractivity: 51.9273 cm^3
• Polarizability: 17.989723 Å^3
• Polar Surface Area: 57.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183 - 185°C
• Hydrophobicity(logP): 2.586

Product Information

• Purity: 95%