methyl 3-ethyl-5-formylimidazole-4-carboxylate

C8H10N2O3 — CID 172593322

IUPACmethyl 3-ethyl-5-formylimidazole-4-carboxylate
SMILESCCn1cnc(C=O)c1C(=O)OC
InChIInChI=1S/C8H10N2O3/c1-3-10-5-9-6(4-11)7(10)8(12)13-2/h4-5H,3H2,1-2H3
InChIKeyUIGCIULFAXJRJY-UHFFFAOYSA-N
MW182.18 g/mol
LogP0.50
Rot. Bonds3

About methyl 3-ethyl-5-formylimidazole-4-carboxylate

methyl 3-ethyl-5-formylimidazole-4-carboxylate (PubChem CID 172593322) has the molecular formula C8H10N2O3 and a molecular weight of 182.18 g/mol. Its IUPAC name is methyl 3-ethyl-5-formylimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-ethyl-5-formylimidazole-4-carboxylate
PubChem CID172593322
Molecular FormulaC8H10N2O3
Molecular Weight182.18 g/mol
Exact Mass182.07
IUPAC Namemethyl 3-ethyl-5-formylimidazole-4-carboxylate
SMILESCCn1cnc(C=O)c1C(=O)OC
InChIInChI=1S/C8H10N2O3/c1-3-10-5-9-6(4-11)7(10)8(12)13-2/h4-5H,3H2,1-2H3
InChIKeyUIGCIULFAXJRJY-UHFFFAOYSA-N
XLogP0.50
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-ethyl-5-formylimidazole-4-carboxylate?
The IUPAC name of methyl 3-ethyl-5-formylimidazole-4-carboxylate (CID 172593322) is methyl 3-ethyl-5-formylimidazole-4-carboxylate.
What is the SMILES notation for methyl 3-ethyl-5-formylimidazole-4-carboxylate?
The canonical SMILES for methyl 3-ethyl-5-formylimidazole-4-carboxylate is CCn1cnc(C=O)c1C(=O)OC.
What is the InChIKey of methyl 3-ethyl-5-formylimidazole-4-carboxylate?
The InChIKey is UIGCIULFAXJRJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O3/c1-3-10-5-9-6(4-11)7(10)8(12)13-2/h4-5H,3H2,1-2H3.
What are the key properties of methyl 3-ethyl-5-formylimidazole-4-carboxylate?
methyl 3-ethyl-5-formylimidazole-4-carboxylate has a molecular weight of 182.18 g/mol, XLogP of 0.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-ethyl-5-formylimidazole-4-carboxylate is sourced from PubChem (CID 172593322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).