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1017791-09-1 molecular structure
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1-acetyl-1H-indole-6-carbonitrile

ChemBase ID: 28454
Molecular Formular: C11H8N2O
Molecular Mass: 184.19402
Monoisotopic Mass: 184.06366289
SMILES and InChIs

SMILES:
n1(c2c(cc1)ccc(C#N)c2)C(=O)C
Canonical SMILES:
N#Cc1ccc2c(c1)n(cc2)C(=O)C
InChI:
InChI=1S/C11H8N2O/c1-8(14)13-5-4-10-3-2-9(7-12)6-11(10)13/h2-6H,1H3
InChIKey:
NBLADPUTDHKBTD-UHFFFAOYSA-N

Cite this record

CBID:28454 http://www.chembase.cn/molecule-28454.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-acetyl-1H-indole-6-carbonitrile
IUPAC Traditional name
1-acetylindole-6-carbonitrile
Synonyms
1-Acetyl-1H-indole-6-carbonitrile
CAS Number
1017791-09-1
MDL Number
MFCD09972002
PubChem SID
160991761
PubChem CID
25219386

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 25219386 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.967665  H Acceptors
H Donor LogD (pH = 5.5) 1.2479131 
LogD (pH = 7.4) 1.2479131  Log P 1.2479131 
Molar Refractivity 52.1364 cm3 Polarizability 21.118196 Å3
Polar Surface Area 45.79 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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