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54415-85-9 molecular structure
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1H,2H,3H-pyrrolo[2,3-c]pyridin-2-one

ChemBase ID: 63159
Molecular Formular: C7H6N2O
Molecular Mass: 134.13534
Monoisotopic Mass: 134.04801282
SMILES and InChIs

SMILES:
n1ccc2c(c1)NC(=O)C2
Canonical SMILES:
O=C1Cc2c(N1)cncc2
InChI:
InChI=1S/C7H6N2O/c10-7-3-5-1-2-8-4-6(5)9-7/h1-2,4H,3H2,(H,9,10)
InChIKey:
HUCXRCCJHDFVCI-UHFFFAOYSA-N

Cite this record

CBID:63159 http://www.chembase.cn/molecule-63159.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1H,2H,3H-pyrrolo[2,3-c]pyridin-2-one
IUPAC Traditional name
1H,3H-pyrrolo[2,3-c]pyridin-2-one
Synonyms
1H-Pyrrolo[2,3-c]pyridin-2(3H)-one
1,3-Dihydropyrrolo[2,3-c]pyridin-2-one
CAS Number
54415-85-9
MDL Number
MFCD08234948
PubChem SID
162028898
PubChem CID
11643933

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11643933 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.231347  H Acceptors
H Donor LogD (pH = 5.5) -0.16998291 
LogD (pH = 7.4) -0.14594586  Log P -0.14562224 
Molar Refractivity 37.428 cm3 Polarizability 13.5881195 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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