Home > Compound List > Compound details
857283-87-5 molecular structure
click picture or here to close

1,4-dimethyl-1,2,3,4-tetrahydroquinoxaline-6-carbonitrile

ChemBase ID: 101211
Molecular Formular: C11H13N3
Molecular Mass: 187.24102
Monoisotopic Mass: 187.11094743
SMILES and InChIs

SMILES:
c12c(N(CCN1C)C)ccc(C#N)c2
Canonical SMILES:
N#Cc1ccc2c(c1)N(C)CCN2C
InChI:
InChI=1S/C11H13N3/c1-13-5-6-14(2)11-7-9(8-12)3-4-10(11)13/h3-4,7H,5-6H2,1-2H3
InChIKey:
NBANRNWRIHAGBJ-UHFFFAOYSA-N

Cite this record

CBID:101211 http://www.chembase.cn/molecule-101211.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,4-dimethyl-1,2,3,4-tetrahydroquinoxaline-6-carbonitrile
IUPAC Traditional name
1,4-dimethyl-2,3-dihydroquinoxaline-6-carbonitrile
Synonyms
1,4-dimethyl-1,2,3,4-tetrahydroquinoxaline-6-carbonitrile
CAS Number
857283-87-5
MDL Number
MFCD09702356
PubChem SID
162087045
PubChem CID
24229481

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Maybridge
CC37116 external link Add to cart Please log in.
Data Source Data ID
PubChem 24229481 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.8738732  LogD (pH = 7.4) 1.8739043 
Log P 1.8739048  Molar Refractivity 58.6678 cm3
Polarizability 21.073313 Å3 Polar Surface Area 30.27 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% 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