Home > Compound List > Compound details
4138-19-6 molecular structure
click picture or here to close

6-tert-butyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

ChemBase ID: 61929
Molecular Formular: C10H12N2O
Molecular Mass: 176.21508
Monoisotopic Mass: 176.09496301
SMILES and InChIs

SMILES:
c1(c(=O)[nH]c(cc1)C(C)(C)C)C#N
Canonical SMILES:
N#Cc1ccc([nH]c1=O)C(C)(C)C
InChI:
InChI=1S/C10H12N2O/c1-10(2,3)8-5-4-7(6-11)9(13)12-8/h4-5H,1-3H3,(H,12,13)
InChIKey:
GQRGMRVSJVMBMH-UHFFFAOYSA-N

Cite this record

CBID:61929 http://www.chembase.cn/molecule-61929.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-tert-butyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
IUPAC Traditional name
6-tert-butyl-2-oxo-1H-pyridine-3-carbonitrile
Synonyms
6-tert-Butyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
CAS Number
4138-19-6
MDL Number
MFCD10478931
PubChem SID
162027668
PubChem CID
12944925

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12944925 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.601154  H Acceptors
H Donor LogD (pH = 5.5) 1.2932545 
LogD (pH = 7.4) 1.1143916  Log P 1.2962893 
Molar Refractivity 52.3117 cm3 Polarizability 18.988228 Å3
Polar Surface Area 52.89 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
194 - 196 °C expand Show data source
194-196°C expand Show data source
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

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle