5-ethoxy-2-methylimidazole-1,4-dicarbonitrile

C8H8N4O — CID 174885951

IUPAC5-ethoxy-2-methylimidazole-1,4-dicarbonitrile
SMILESCCOc1c(C#N)nc(C)n1C#N
InChIInChI=1S/C8H8N4O/c1-3-13-8-7(4-9)11-6(2)12(8)5-10/h3H2,1-2H3
InChIKeyNEEJBDIOCBRNLI-UHFFFAOYSA-N
MW176.18 g/mol
LogP0.79
Rot. Bonds2

About 5-ethoxy-2-methylimidazole-1,4-dicarbonitrile

5-ethoxy-2-methylimidazole-1,4-dicarbonitrile (PubChem CID 174885951) has the molecular formula C8H8N4O and a molecular weight of 176.18 g/mol. Its IUPAC name is 5-ethoxy-2-methylimidazole-1,4-dicarbonitrile.

Molecular Properties

Compound Name5-ethoxy-2-methylimidazole-1,4-dicarbonitrile
PubChem CID174885951
Molecular FormulaC8H8N4O
Molecular Weight176.18 g/mol
Exact Mass176.07
IUPAC Name5-ethoxy-2-methylimidazole-1,4-dicarbonitrile
SMILESCCOc1c(C#N)nc(C)n1C#N
InChIInChI=1S/C8H8N4O/c1-3-13-8-7(4-9)11-6(2)12(8)5-10/h3H2,1-2H3
InChIKeyNEEJBDIOCBRNLI-UHFFFAOYSA-N
XLogP0.79
TPSA74.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.18
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,4-Dimethyl-5-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)imidazole
CID 87159851
5-Methoxy-1,2,4-trimethylimidazole
CID 58059400
4-ethoxy-2,5-dimethyl-1H-imidazole
CID 174687880

Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-2-methylimidazole-1,4-dicarbonitrile?
The IUPAC name of 5-ethoxy-2-methylimidazole-1,4-dicarbonitrile (CID 174885951) is 5-ethoxy-2-methylimidazole-1,4-dicarbonitrile.
What is the SMILES notation for 5-ethoxy-2-methylimidazole-1,4-dicarbonitrile?
The canonical SMILES for 5-ethoxy-2-methylimidazole-1,4-dicarbonitrile is CCOc1c(C#N)nc(C)n1C#N.
What is the InChIKey of 5-ethoxy-2-methylimidazole-1,4-dicarbonitrile?
The InChIKey is NEEJBDIOCBRNLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4O/c1-3-13-8-7(4-9)11-6(2)12(8)5-10/h3H2,1-2H3.
What are the key properties of 5-ethoxy-2-methylimidazole-1,4-dicarbonitrile?
5-ethoxy-2-methylimidazole-1,4-dicarbonitrile has a molecular weight of 176.18 g/mol, XLogP of 0.79, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-2-methylimidazole-1,4-dicarbonitrile is sourced from PubChem (CID 174885951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).