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4290-91-9 molecular structure
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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 and InChIs

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

Cite this record

CBID:55909 http://www.chembase.cn/molecule-55909.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
4290-91-9
MDL Number
MFCD00224221
PubChem SID
162060672
PubChem CID
1581052

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1581052 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.1395087  LogD (pH = 7.4) 2.1395087 
Log P 2.1395087  Molar Refractivity 57.4645 cm3
Polarizability 21.89008 Å3 Polar Surface Area 37.38 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.151 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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