methyl 2-cyano-1-methylimidazole-4-carboxylate

C7H7N3O2 — CID 117272797

IUPACmethyl 2-cyano-1-methylimidazole-4-carboxylate
SMILESCOC(=O)c1cn(C)c(C#N)n1
InChIInChI=1S/C7H7N3O2/c1-10-4-5(7(11)12-2)9-6(10)3-8/h4H,1-2H3
InChIKeyOFKPFZWKXRONPI-UHFFFAOYSA-N
MW165.15 g/mol
LogP0.08
Rot. Bonds1

About methyl 2-cyano-1-methylimidazole-4-carboxylate

methyl 2-cyano-1-methylimidazole-4-carboxylate (PubChem CID 117272797) has the molecular formula C7H7N3O2 and a molecular weight of 165.15 g/mol. Its IUPAC name is methyl 2-cyano-1-methylimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-cyano-1-methylimidazole-4-carboxylate
PubChem CID117272797
Molecular FormulaC7H7N3O2
Molecular Weight165.15 g/mol
Exact Mass165.05
IUPAC Namemethyl 2-cyano-1-methylimidazole-4-carboxylate
SMILESCOC(=O)c1cn(C)c(C#N)n1
InChIInChI=1S/C7H7N3O2/c1-10-4-5(7(11)12-2)9-6(10)3-8/h4H,1-2H3
InChIKeyOFKPFZWKXRONPI-UHFFFAOYSA-N
XLogP0.08
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.15
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-cyano-1-methylimidazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-1-methylimidazole-4-carboxylate?
The IUPAC name of methyl 2-cyano-1-methylimidazole-4-carboxylate (CID 117272797) is methyl 2-cyano-1-methylimidazole-4-carboxylate.
What is the SMILES notation for methyl 2-cyano-1-methylimidazole-4-carboxylate?
The canonical SMILES for methyl 2-cyano-1-methylimidazole-4-carboxylate is COC(=O)c1cn(C)c(C#N)n1.
What is the InChIKey of methyl 2-cyano-1-methylimidazole-4-carboxylate?
The InChIKey is OFKPFZWKXRONPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3O2/c1-10-4-5(7(11)12-2)9-6(10)3-8/h4H,1-2H3.
What are the key properties of methyl 2-cyano-1-methylimidazole-4-carboxylate?
methyl 2-cyano-1-methylimidazole-4-carboxylate has a molecular weight of 165.15 g/mol, XLogP of 0.08, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-1-methylimidazole-4-carboxylate is sourced from PubChem (CID 117272797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).