ethyl (5-methyl-1H-imidazol-4-yl) carbonate

C7H10N2O3 — CID 66668891

IUPACethyl (5-methyl-1H-imidazol-4-yl) carbonate
SMILESCCOC(=O)Oc1nc[nH]c1C
InChIInChI=1S/C7H10N2O3/c1-3-11-7(10)12-6-5(2)8-4-9-6/h4H,3H2,1-2H3,(H,8,9)
InChIKeyTZZIRDLWHIBEMR-UHFFFAOYSA-N
MW170.17 g/mol
LogP1.25
Rot. Bonds2

About ethyl (5-methyl-1H-imidazol-4-yl) carbonate

ethyl (5-methyl-1H-imidazol-4-yl) carbonate (PubChem CID 66668891) has the molecular formula C7H10N2O3 and a molecular weight of 170.17 g/mol. Its IUPAC name is ethyl (5-methyl-1H-imidazol-4-yl) carbonate.

Molecular Properties

Compound Nameethyl (5-methyl-1H-imidazol-4-yl) carbonate
PubChem CID66668891
Molecular FormulaC7H10N2O3
Molecular Weight170.17 g/mol
Exact Mass170.07
IUPAC Nameethyl (5-methyl-1H-imidazol-4-yl) carbonate
SMILESCCOC(=O)Oc1nc[nH]c1C
InChIInChI=1S/C7H10N2O3/c1-3-11-7(10)12-6-5(2)8-4-9-6/h4H,3H2,1-2H3,(H,8,9)
InChIKeyTZZIRDLWHIBEMR-UHFFFAOYSA-N
XLogP1.25
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.17
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl (5-methyl-1H-imidazol-4-yl) carbonate 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 ethyl (5-methyl-1H-imidazol-4-yl) carbonate?
The IUPAC name of ethyl (5-methyl-1H-imidazol-4-yl) carbonate (CID 66668891) is ethyl (5-methyl-1H-imidazol-4-yl) carbonate.
What is the SMILES notation for ethyl (5-methyl-1H-imidazol-4-yl) carbonate?
The canonical SMILES for ethyl (5-methyl-1H-imidazol-4-yl) carbonate is CCOC(=O)Oc1nc[nH]c1C.
What is the InChIKey of ethyl (5-methyl-1H-imidazol-4-yl) carbonate?
The InChIKey is TZZIRDLWHIBEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O3/c1-3-11-7(10)12-6-5(2)8-4-9-6/h4H,3H2,1-2H3,(H,8,9).
What are the key properties of ethyl (5-methyl-1H-imidazol-4-yl) carbonate?
ethyl (5-methyl-1H-imidazol-4-yl) carbonate has a molecular weight of 170.17 g/mol, XLogP of 1.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5-methyl-1H-imidazol-4-yl) carbonate is sourced from PubChem (CID 66668891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).