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467451-63-4 molecular structure
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3-formyl-1H-indole-7-carbonitrile

ChemBase ID: 53098
Molecular Formular: C10H6N2O
Molecular Mass: 170.16744
Monoisotopic Mass: 170.04801282
SMILES and InChIs

SMILES:
c1ccc2c(c1C#N)[nH]cc2C=O
Canonical SMILES:
O=Cc1c[nH]c2c1cccc2C#N
InChI:
InChI=1S/C10H6N2O/c11-4-7-2-1-3-9-8(6-13)5-12-10(7)9/h1-3,5-6,12H
InChIKey:
WFXZKENGRJYLOG-UHFFFAOYSA-N

Cite this record

CBID:53098 http://www.chembase.cn/molecule-53098.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-formyl-1H-indole-7-carbonitrile
IUPAC Traditional name
3-formyl-1H-indole-7-carbonitrile
Synonyms
3-Formyl-1H-indole-7-carbonitrile
CAS Number
467451-63-4
MDL Number
MFCD11110373
PubChem SID
162057861
PubChem CID
21071533

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 21071533 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.064984  H Acceptors
H Donor LogD (pH = 5.5) 1.6406063 
LogD (pH = 7.4) 1.6405973  Log P 1.6406063 
Molar Refractivity 49.4501 cm3 Polarizability 19.280994 Å3
Polar Surface Area 56.65 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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
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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