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94805-52-4 molecular structure
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2-oxo-2,3-dihydropyridine-3-carbonitrile

ChemBase ID: 799127
Molecular Formular: C6H4N2O
Molecular Mass: 120.10876
Monoisotopic Mass: 120.03236276
SMILES and InChIs

SMILES:
N1=CC=CC(C1=O)C#N
Canonical SMILES:
O=C1C(C=CC=N1)C#N
InChI:
InChI=1S/C6H4N2O/c7-4-5-2-1-3-8-6(5)9/h1-3,5H
InChIKey:
HELYUXSLDDBUOQ-UHFFFAOYSA-N

Cite this record

CBID:799127 http://www.chembase.cn/molecule-799127.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-oxo-2,3-dihydropyridine-3-carbonitrile
IUPAC Traditional name
2-oxo-3H-pyridine-3-carbonitrile
Synonyms
2-oxo-2,3-dihydropyridine-3-carbonitrile
CAS Number
94805-52-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O13377 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O13377 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7030926  H Acceptors
H Donor LogD (pH = 5.5) -2.1151822 
LogD (pH = 7.4) -2.4747784  Log P -0.5495671 
Molar Refractivity 32.3562 cm3 Polarizability 11.487893 Å3
Polar Surface Area 53.22 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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