Home > Compound List > Compound details
771567-64-7 molecular structure
click picture or here to close

2-{[4-(2,5-dimethyl-1H-pyrrol-1-yl)phenyl]methylidene}propanedinitrile

ChemBase ID: 41942
Molecular Formular: C16H13N3
Molecular Mass: 247.29452
Monoisotopic Mass: 247.11094743
SMILES and InChIs

SMILES:
n1(c(ccc1C)C)c1ccc(C=C(C#N)C#N)cc1
Canonical SMILES:
N#CC(=Cc1ccc(cc1)n1c(C)ccc1C)C#N
InChI:
InChI=1S/C16H13N3/c1-12-3-4-13(2)19(12)16-7-5-14(6-8-16)9-15(10-17)11-18/h3-9H,1-2H3
InChIKey:
SQSNNYNMFMHDSC-UHFFFAOYSA-N

Cite this record

CBID:41942 http://www.chembase.cn/molecule-41942.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[4-(2,5-dimethyl-1H-pyrrol-1-yl)phenyl]methylidene}propanedinitrile
IUPAC Traditional name
2-{[4-(2,5-dimethylpyrrol-1-yl)phenyl]methylidene}propanedinitrile
Synonyms
2-{[4-(2,5-Dimethyl-1H-pyrrol-1-yl)phenyl]-methylene}malononitrile
2-{[4-(2,5-dimethyl-1H-pyrrol-1-yl)phenyl]methylene}malononitrile
CAS Number
771567-64-7
MDL Number
MFCD05663794
PubChem SID
162046705
PubChem CID
2764191

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2764191 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1293  LogD (pH = 7.4) 3.1293 
Log P 3.1293  Molar Refractivity 87.1446 cm3
Polarizability 28.74161 Å3 Polar Surface Area 52.51 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
124 - 127 °C expand Show data source
124-127°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