methyl 3-methylimidazole-4-carboxylate

C6H8N2O2 — CID 2736896

IUPACmethyl 3-methylimidazole-4-carboxylate
SMILESCOC(=O)c1cncn1C
InChIInChI=1S/C6H8N2O2/c1-8-4-7-3-5(8)6(9)10-2/h3-4H,1-2H3
InChIKeyAKDPLDCXQNEMCL-UHFFFAOYSA-N
MW140.14 g/mol
LogP0.21
Rot. Bonds1

About methyl 3-methylimidazole-4-carboxylate

methyl 3-methylimidazole-4-carboxylate (PubChem CID 2736896) has the molecular formula C6H8N2O2 and a molecular weight of 140.14 g/mol. Its IUPAC name is methyl 3-methylimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-methylimidazole-4-carboxylate
PubChem CID2736896
Molecular FormulaC6H8N2O2
Molecular Weight140.14 g/mol
Exact Mass140.06
IUPAC Namemethyl 3-methylimidazole-4-carboxylate
SMILESCOC(=O)c1cncn1C
InChIInChI=1S/C6H8N2O2/c1-8-4-7-3-5(8)6(9)10-2/h3-4H,1-2H3
InChIKeyAKDPLDCXQNEMCL-UHFFFAOYSA-N
XLogP0.21
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.14
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methylimidazole-4-carboxylate?
The IUPAC name of methyl 3-methylimidazole-4-carboxylate (CID 2736896) is methyl 3-methylimidazole-4-carboxylate.
What is the SMILES notation for methyl 3-methylimidazole-4-carboxylate?
The canonical SMILES for methyl 3-methylimidazole-4-carboxylate is COC(=O)c1cncn1C.
What is the InChIKey of methyl 3-methylimidazole-4-carboxylate?
The InChIKey is AKDPLDCXQNEMCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O2/c1-8-4-7-3-5(8)6(9)10-2/h3-4H,1-2H3.
What are the key properties of methyl 3-methylimidazole-4-carboxylate?
methyl 3-methylimidazole-4-carboxylate has a molecular weight of 140.14 g/mol, XLogP of 0.21, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methylimidazole-4-carboxylate is sourced from PubChem (CID 2736896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).