3-amino-4,6-dimethyl-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 24998
• Molecular Formular: C10H12N2O
• Molecular Mass: 176.21508
• Monoisotopic Mass: 176.09496301
• SMILES: N1C(=O)C(c2c1cc(cc2C)C)N
• Canonical SMILES: O=C1Nc2c(C1N)c(C)cc(c2)C
• InChI: InChI=1S/C10H12N2O/c1-5-3-6(2)8-7(4-5)12-10(13)9(8)11/h3-4,9H,11H2,1-2H3,(H,12,13)
• InChIKey: RNMGHNNYUXCJOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4,6-dimethyl-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 3-amino-4,6-dimethyl-1,3-dihydroindol-2-one
• Synonyms: 3-Amino-4,6-dimethyl-1,3-dihydro-2H-indol-2-one

Database IDs

• MDL Number: MFCD09971850
• PubChem SID: 160988305
• PubChem CID: 46736064

CALCULATED PROPERTIES

• Acid pKa: 12.712308
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.74095607
• LogD (pH = 7.4): 0.89037484
• Log P: 1.2768527
• Molar Refractivity: 52.663 cm^3
• Polarizability: 19.526087 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false