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96202-56-1 molecular structure
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5-ethyl-2,3-dihydro-1H-indole-2,3-dione

ChemBase ID: 27563
Molecular Formular: C10H9NO2
Molecular Mass: 175.18396
Monoisotopic Mass: 175.06332853
SMILES and InChIs

SMILES:
C1(=O)Nc2c(C1=O)cc(cc2)CC
Canonical SMILES:
CCc1ccc2c(c1)C(=O)C(=O)N2
InChI:
InChI=1S/C10H9NO2/c1-2-6-3-4-8-7(5-6)9(12)10(13)11-8/h3-5H,2H2,1H3,(H,11,12,13)
InChIKey:
XDGNFZUIJHZHHP-UHFFFAOYSA-N

Cite this record

CBID:27563 http://www.chembase.cn/molecule-27563.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-ethyl-2,3-dihydro-1H-indole-2,3-dione
IUPAC Traditional name
5-ethyl-1H-indole-2,3-dione
Synonyms
5-Ethyl-1H-indole-2,3-dione
CAS Number
96202-56-1
MDL Number
MFCD01132047
PubChem SID
160990870
PubChem CID
583487

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 583487 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.027035  H Acceptors
H Donor LogD (pH = 5.5) 2.559411 
LogD (pH = 7.4) 2.5499125  Log P 2.5595336 
Molar Refractivity 50.1172 cm3 Polarizability 18.137531 Å3
Polar Surface Area 46.17 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
114 - 116°C expand Show data source
Hydrophobicity(logP)
1.856 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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