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

C7H6N4O — CID 14416588

IUPAC2-methoxy-1-methylimidazole-4,5-dicarbonitrile
SMILESCOc1nc(C#N)c(C#N)n1C
InChIInChI=1S/C7H6N4O/c1-11-6(4-9)5(3-8)10-7(11)12-2/h1-2H3
InChIKeyJTHKKMBGCUHJQB-UHFFFAOYSA-N
MW162.15 g/mol
LogP0.17
Rot. Bonds1

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

2-methoxy-1-methylimidazole-4,5-dicarbonitrile (PubChem CID 14416588) has the molecular formula C7H6N4O and a molecular weight of 162.15 g/mol. Its IUPAC name is 2-methoxy-1-methylimidazole-4,5-dicarbonitrile.

Molecular Properties

Compound Name2-methoxy-1-methylimidazole-4,5-dicarbonitrile
PubChem CID14416588
Molecular FormulaC7H6N4O
Molecular Weight162.15 g/mol
Exact Mass162.05
IUPAC Name2-methoxy-1-methylimidazole-4,5-dicarbonitrile
SMILESCOc1nc(C#N)c(C#N)n1C
InChIInChI=1S/C7H6N4O/c1-11-6(4-9)5(3-8)10-7(11)12-2/h1-2H3
InChIKeyJTHKKMBGCUHJQB-UHFFFAOYSA-N
XLogP0.17
TPSA74.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.15
LogP ≤ 50.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-methylimidazole-4,5-dicarbonitrile?
The IUPAC name of 2-methoxy-1-methylimidazole-4,5-dicarbonitrile (CID 14416588) is 2-methoxy-1-methylimidazole-4,5-dicarbonitrile.
What is the SMILES notation for 2-methoxy-1-methylimidazole-4,5-dicarbonitrile?
The canonical SMILES for 2-methoxy-1-methylimidazole-4,5-dicarbonitrile is COc1nc(C#N)c(C#N)n1C.
What is the InChIKey of 2-methoxy-1-methylimidazole-4,5-dicarbonitrile?
The InChIKey is JTHKKMBGCUHJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N4O/c1-11-6(4-9)5(3-8)10-7(11)12-2/h1-2H3.
What are the key properties of 2-methoxy-1-methylimidazole-4,5-dicarbonitrile?
2-methoxy-1-methylimidazole-4,5-dicarbonitrile has a molecular weight of 162.15 g/mol, XLogP of 0.17, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-methylimidazole-4,5-dicarbonitrile is sourced from PubChem (CID 14416588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).