Home > Compound List > Compound details
64038-03-5 molecular structure
click picture or here to close

1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

ChemBase ID: 42174
Molecular Formular: C9H10N2O
Molecular Mass: 162.1885
Monoisotopic Mass: 162.07931295
SMILES and InChIs

SMILES:
c1c(n(c(=O)c(c1C)C#N)C)C
Canonical SMILES:
N#Cc1c(C)cc(n(c1=O)C)C
InChI:
InChI=1S/C9H10N2O/c1-6-4-7(2)11(3)9(12)8(6)5-10/h4H,1-3H3
InChIKey:
YHNFRZWVZUMYEJ-UHFFFAOYSA-N

Cite this record

CBID:42174 http://www.chembase.cn/molecule-42174.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
IUPAC Traditional name
1,4,6-trimethyl-2-oxopyridine-3-carbonitrile
Synonyms
1,4,6-Trimethyl-2-oxo-1,2-dihydro-3-pyridinecarbonitrile
CAS Number
64038-03-5
MDL Number
MFCD00829059
PubChem SID
162046937
PubChem CID
46479

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 46479 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.49783057  LogD (pH = 7.4) 0.49783057 
Log P 0.49783057  Molar Refractivity 48.0967 cm3
Polarizability 17.149618 Å3 Polar Surface Area 44.1 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
202 - 204 °C expand Show data source
202-204°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