2,5-dimethoxy-1-methylimidazole-4-carbonitrile

C7H9N3O2 — CID 69342230

IUPAC2,5-dimethoxy-1-methylimidazole-4-carbonitrile
SMILESCOc1nc(C#N)c(OC)n1C
InChIInChI=1S/C7H9N3O2/c1-10-6(11-2)5(4-8)9-7(10)12-3/h1-3H3
InChIKeyOGBPJOBUHFTCIH-UHFFFAOYSA-N
MW167.17 g/mol
LogP0.31
Rot. Bonds2

About 2,5-dimethoxy-1-methylimidazole-4-carbonitrile

2,5-dimethoxy-1-methylimidazole-4-carbonitrile (PubChem CID 69342230) has the molecular formula C7H9N3O2 and a molecular weight of 167.17 g/mol. Its IUPAC name is 2,5-dimethoxy-1-methylimidazole-4-carbonitrile.

Molecular Properties

Compound Name2,5-dimethoxy-1-methylimidazole-4-carbonitrile
PubChem CID69342230
Molecular FormulaC7H9N3O2
Molecular Weight167.17 g/mol
Exact Mass167.07
IUPAC Name2,5-dimethoxy-1-methylimidazole-4-carbonitrile
SMILESCOc1nc(C#N)c(OC)n1C
InChIInChI=1S/C7H9N3O2/c1-10-6(11-2)5(4-8)9-7(10)12-3/h1-3H3
InChIKeyOGBPJOBUHFTCIH-UHFFFAOYSA-N
XLogP0.31
TPSA60.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.17
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethoxy-1-methylimidazole-4-carbonitrile?
The IUPAC name of 2,5-dimethoxy-1-methylimidazole-4-carbonitrile (CID 69342230) is 2,5-dimethoxy-1-methylimidazole-4-carbonitrile.
What is the SMILES notation for 2,5-dimethoxy-1-methylimidazole-4-carbonitrile?
The canonical SMILES for 2,5-dimethoxy-1-methylimidazole-4-carbonitrile is COc1nc(C#N)c(OC)n1C.
What is the InChIKey of 2,5-dimethoxy-1-methylimidazole-4-carbonitrile?
The InChIKey is OGBPJOBUHFTCIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O2/c1-10-6(11-2)5(4-8)9-7(10)12-3/h1-3H3.
What are the key properties of 2,5-dimethoxy-1-methylimidazole-4-carbonitrile?
2,5-dimethoxy-1-methylimidazole-4-carbonitrile has a molecular weight of 167.17 g/mol, XLogP of 0.31, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethoxy-1-methylimidazole-4-carbonitrile is sourced from PubChem (CID 69342230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).