methyl imidazole-1-carboxylate

C5H6N2O2 — CID 580911

IUPACmethyl imidazole-1-carboxylate
SMILESCOC(=O)n1ccnc1
InChIInChI=1S/C5H6N2O2/c1-9-5(8)7-3-2-6-4-7/h2-4H,1H3
InChIKeyJQCPMLVMNQVRCC-UHFFFAOYSA-N
MW126.11 g/mol
LogP0.50
Rot. Bonds

About methyl imidazole-1-carboxylate

methyl imidazole-1-carboxylate (PubChem CID 580911) has the molecular formula C5H6N2O2 and a molecular weight of 126.11 g/mol. Its IUPAC name is methyl imidazole-1-carboxylate.

Molecular Properties

Compound Namemethyl imidazole-1-carboxylate
PubChem CID580911
Molecular FormulaC5H6N2O2
Molecular Weight126.11 g/mol
Exact Mass126.04
IUPAC Namemethyl imidazole-1-carboxylate
SMILESCOC(=O)n1ccnc1
InChIInChI=1S/C5H6N2O2/c1-9-5(8)7-3-2-6-4-7/h2-4H,1H3
InChIKeyJQCPMLVMNQVRCC-UHFFFAOYSA-N
XLogP0.50
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.11
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl imidazole-1-carboxylate?
The IUPAC name of methyl imidazole-1-carboxylate (CID 580911) is methyl imidazole-1-carboxylate.
What is the SMILES notation for methyl imidazole-1-carboxylate?
The canonical SMILES for methyl imidazole-1-carboxylate is COC(=O)n1ccnc1.
What is the InChIKey of methyl imidazole-1-carboxylate?
The InChIKey is JQCPMLVMNQVRCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O2/c1-9-5(8)7-3-2-6-4-7/h2-4H,1H3.
What are the key properties of methyl imidazole-1-carboxylate?
methyl imidazole-1-carboxylate has a molecular weight of 126.11 g/mol, XLogP of 0.50, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl imidazole-1-carboxylate is sourced from PubChem (CID 580911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).