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346599-62-0 molecular structure
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4-chloro-1H,2H,3H-pyrrolo[2,3-b]pyridin-2-one

ChemBase ID: 63385
Molecular Formular: C7H5ClN2O
Molecular Mass: 168.5804
Monoisotopic Mass: 168.00904047
SMILES and InChIs

SMILES:
c12NC(=O)Cc1c(Cl)ccn2
Canonical SMILES:
O=C1Nc2c(C1)c(Cl)ccn2
InChI:
InChI=1S/C7H5ClN2O/c8-5-1-2-9-7-4(5)3-6(11)10-7/h1-2H,3H2,(H,9,10,11)
InChIKey:
MUJHLWISGAWFPZ-UHFFFAOYSA-N

Cite this record

CBID:63385 http://www.chembase.cn/molecule-63385.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-1H,2H,3H-pyrrolo[2,3-b]pyridin-2-one
IUPAC Traditional name
4-chloro-1H,3H-pyrrolo[2,3-b]pyridin-2-one
Synonyms
4-Chloro-1H-pyrrolo[2,3-b]pyridin-2(3H)-one
CAS Number
346599-62-0
MDL Number
MFCD11518939
PubChem SID
162029124
PubChem CID
11194563

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11194563 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.498319  H Acceptors
H Donor LogD (pH = 5.5) 1.0519631 
LogD (pH = 7.4) 1.0528346  Log P 1.0528799 
Molar Refractivity 42.5463 cm3 Polarizability 15.526406 Å3
Polar Surface Area 41.99 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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