1-butyl-2,3-dihydro-1H-indole-2,3-dione

• ChemBase ID: 55909
• Molecular Formular: C12H13NO2
• Molecular Mass: 203.23712
• Monoisotopic Mass: 203.09462866
• SMILES: C1(=O)N(c2c(C1=O)cccc2)CCCC
• Canonical SMILES: CCCCN1c2ccccc2C(=O)C1=O
• InChI: InChI=1S/C12H13NO2/c1-2-3-8-13-10-7-5-4-6-9(10)11(14)12(13)15/h4-7H,2-3,8H2,1H3
• InChIKey: POEDHWVTLBLWDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butyl-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 1-butylindole-2,3-dione
• Synonyms: 1-Butyl-1H-indole-2,3-dione

Database IDs

• CAS Number: 4290-91-9
• MDL Number: MFCD00224221
• PubChem SID: 162060672
• PubChem CID: 1581052

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1395087
• LogD (pH = 7.4): 2.1395087
• Log P: 2.1395087
• Molar Refractivity: 57.4645 cm^3
• Polarizability: 21.89008 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.151

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%