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136888-17-0 molecular structure
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5-chloro-1H,2H,3H-pyrrolo[2,3-c]pyridin-2-one

ChemBase ID: 63399
Molecular Formular: C7H5ClN2O
Molecular Mass: 168.5804
Monoisotopic Mass: 168.00904047
SMILES and InChIs

SMILES:
c1nc(Cl)cc2CC(=O)Nc12
Canonical SMILES:
O=C1Nc2c(C1)cc(nc2)Cl
InChI:
InChI=1S/C7H5ClN2O/c8-6-1-4-2-7(11)10-5(4)3-9-6/h1,3H,2H2,(H,10,11)
InChIKey:
QKPUTMUWAOGQJD-UHFFFAOYSA-N

Cite this record

CBID:63399 http://www.chembase.cn/molecule-63399.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-chloro-1H,2H,3H-pyrrolo[2,3-c]pyridin-2-one
IUPAC Traditional name
5-chloro-1H,3H-pyrrolo[2,3-c]pyridin-2-one
Synonyms
5-Chloro-1H-pyrrolo[2,3-c]pyridin-2(3H)-one
CAS Number
136888-17-0
MDL Number
MFCD11518942
PubChem SID
162029138
PubChem CID
18973032

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 18973032 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.221836  H Acceptors
H Donor LogD (pH = 5.5) 0.67859733 
LogD (pH = 7.4) 0.6785933  Log P 0.6785996 
Molar Refractivity 43.2941 cm3 Polarizability 15.57286 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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