5-isocyanato-1-methyl-2,3-dihydro-1H-indole

• ChemBase ID: 77764
• Molecular Formular: C10H10N2O
• Molecular Mass: 174.1992
• Monoisotopic Mass: 174.07931295
• SMILES: N1(CCc2c1ccc(c2)N=C=O)C
• Canonical SMILES: O=C=Nc1ccc2c(c1)CCN2C
• InChI: InChI=1S/C10H10N2O/c1-12-5-4-8-6-9(11-7-13)2-3-10(8)12/h2-3,6H,4-5H2,1H3
• InChIKey: ZHBVXJDYCNQFSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-isocyanato-1-methyl-2,3-dihydro-1H-indole
• IUPAC Traditional name: 5-isocyanato-1-methyl-2,3-dihydroindole
• Synonyms: 5-Isocyanato-1-methylindoline; 1-Methylindolin-5-yl isocyanate

Database IDs

• CAS Number: 921938-71-8
• MDL Number: MFCD09879912
• PubChem SID: 162042633
• PubChem CID: 24229590

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0298693
• LogD (pH = 7.4): 2.0307229
• Log P: 2.0307338
• Molar Refractivity: 52.8682 cm^3
• Polarizability: 18.490955 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful