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100367-56-4 molecular structure
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4-oxo-1,4-dihydropyridine-3-carbonitrile

ChemBase ID: 288628
Molecular Formular: C6H4N2O
Molecular Mass: 120.10876
Monoisotopic Mass: 120.03236276
SMILES and InChIs

SMILES:
N#Cc1c[nH]ccc1=O
Canonical SMILES:
O=c1cc[nH]cc1C#N
InChI:
InChI=1S/C6H4N2O/c7-3-5-4-8-2-1-6(5)9/h1-2,4H,(H,8,9)
InChIKey:
ZSGWFOMHWZIAEW-UHFFFAOYSA-N

Cite this record

CBID:288628 http://www.chembase.cn/molecule-288628.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-oxo-1,4-dihydropyridine-3-carbonitrile
IUPAC Traditional name
4-oxo-1H-pyridine-3-carbonitrile
Synonyms
4-Oxo-1,4-dihydropyridine-3-carbonitrile
CAS Number
100367-56-4
89324-16-3
PubChem SID
180674159
PubChem CID
3676692

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3676692 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.362649  H Acceptors
H Donor LogD (pH = 5.5) 0.08561026 
LogD (pH = 7.4) 0.08560982  Log P 0.08561027 
Molar Refractivity 32.67 cm3 Polarizability 11.646845 Å3
Polar Surface Area 52.89 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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