1-formyloxyethyl 3-methylimidazole-4-carboxylate

C8H10N2O4 — CID 87297635

IUPAC1-formyloxyethyl 3-methylimidazole-4-carboxylate
SMILESCC(OC=O)OC(=O)c1cncn1C
InChIInChI=1S/C8H10N2O4/c1-6(13-5-11)14-8(12)7-3-9-4-10(7)2/h3-6H,1-2H3
InChIKeyHVYFSUVTOGKEOD-UHFFFAOYSA-N
MW198.18 g/mol
LogP0.10
Rot. Bonds4

About 1-formyloxyethyl 3-methylimidazole-4-carboxylate

1-formyloxyethyl 3-methylimidazole-4-carboxylate (PubChem CID 87297635) has the molecular formula C8H10N2O4 and a molecular weight of 198.18 g/mol. Its IUPAC name is 1-formyloxyethyl 3-methylimidazole-4-carboxylate.

Molecular Properties

Compound Name1-formyloxyethyl 3-methylimidazole-4-carboxylate
PubChem CID87297635
Molecular FormulaC8H10N2O4
Molecular Weight198.18 g/mol
Exact Mass198.06
IUPAC Name1-formyloxyethyl 3-methylimidazole-4-carboxylate
SMILESCC(OC=O)OC(=O)c1cncn1C
InChIInChI=1S/C8H10N2O4/c1-6(13-5-11)14-8(12)7-3-9-4-10(7)2/h3-6H,1-2H3
InChIKeyHVYFSUVTOGKEOD-UHFFFAOYSA-N
XLogP0.10
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.18
LogP ≤ 50.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-formyloxyethyl 3-methylimidazole-4-carboxylate?
The IUPAC name of 1-formyloxyethyl 3-methylimidazole-4-carboxylate (CID 87297635) is 1-formyloxyethyl 3-methylimidazole-4-carboxylate.
What is the SMILES notation for 1-formyloxyethyl 3-methylimidazole-4-carboxylate?
The canonical SMILES for 1-formyloxyethyl 3-methylimidazole-4-carboxylate is CC(OC=O)OC(=O)c1cncn1C.
What is the InChIKey of 1-formyloxyethyl 3-methylimidazole-4-carboxylate?
The InChIKey is HVYFSUVTOGKEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O4/c1-6(13-5-11)14-8(12)7-3-9-4-10(7)2/h3-6H,1-2H3.
What are the key properties of 1-formyloxyethyl 3-methylimidazole-4-carboxylate?
1-formyloxyethyl 3-methylimidazole-4-carboxylate has a molecular weight of 198.18 g/mol, XLogP of 0.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-formyloxyethyl 3-methylimidazole-4-carboxylate is sourced from PubChem (CID 87297635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).