ethyl 3-(ethoxymethyl)-5-formyl-2-methylimidazole-4-carboxylate

C11H16N2O4 — CID 101025527

IUPACethyl 3-(ethoxymethyl)-5-formyl-2-methylimidazole-4-carboxylate
SMILESCCOCn1c(C)nc(C=O)c1C(=O)OCC
InChIInChI=1S/C11H16N2O4/c1-4-16-7-13-8(3)12-9(6-14)10(13)11(15)17-5-2/h6H,4-5,7H2,1-3H3
InChIKeyDTXSVBJBVOHEGZ-UHFFFAOYSA-N
MW240.26 g/mol
LogP1.17
Rot. Bonds6

About ethyl 3-(ethoxymethyl)-5-formyl-2-methylimidazole-4-carboxylate

ethyl 3-(ethoxymethyl)-5-formyl-2-methylimidazole-4-carboxylate (PubChem CID 101025527) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is ethyl 3-(ethoxymethyl)-5-formyl-2-methylimidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(ethoxymethyl)-5-formyl-2-methylimidazole-4-carboxylate
PubChem CID101025527
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Nameethyl 3-(ethoxymethyl)-5-formyl-2-methylimidazole-4-carboxylate
SMILESCCOCn1c(C)nc(C=O)c1C(=O)OCC
InChIInChI=1S/C11H16N2O4/c1-4-16-7-13-8(3)12-9(6-14)10(13)11(15)17-5-2/h6H,4-5,7H2,1-3H3
InChIKeyDTXSVBJBVOHEGZ-UHFFFAOYSA-N
XLogP1.17
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-bromo-3-but-2-ynyl-5-formylimidazole-4-carboxylate
CID 11522264
ethyl 3-(ethoxymethyl)-2-methylimidazole-4-carboxylate
CID 134840870
ethyl 2-formyl-5-methyl-3-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate
CID 166074597
ethyl 2-bromo-5-formyl-3-(thiophen-2-ylmethyl)imidazole-4-carboxylate
CID 59815038
ethyl 2-bromo-5-formyl-3-[(2-iodophenyl)methyl]imidazole-4-carboxylate
CID 59815057
ethyl 2-amino-4-formyl-1,3-thiazole-5-carboxylate
CID 59864685
ethyl 2-formyl-6-methylpyridine-3-carboxylate
CID 112757143
ethyl 6-cyano-2-formyl-5-methylimidazo[2,1-a]isoquinoline-3-carboxylate
CID 11370244
6-chloro-3-(ethoxymethyl)-2-methylpyrimidin-4-one
CID 114581850
ethyl 2-formyl-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazole-4-carboxylate
CID 166074623
ethyl 2-formyl-4-methylimidazo[1,5-a]pyrimidine-8-carboxylate
CID 131987868
cyclobutyl 2-chloro-3-ethyl-5-formylimidazole-4-carboxylate
CID 89099772

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(ethoxymethyl)-5-formyl-2-methylimidazole-4-carboxylate?
The IUPAC name of ethyl 3-(ethoxymethyl)-5-formyl-2-methylimidazole-4-carboxylate (CID 101025527) is ethyl 3-(ethoxymethyl)-5-formyl-2-methylimidazole-4-carboxylate.
What is the SMILES notation for ethyl 3-(ethoxymethyl)-5-formyl-2-methylimidazole-4-carboxylate?
The canonical SMILES for ethyl 3-(ethoxymethyl)-5-formyl-2-methylimidazole-4-carboxylate is CCOCn1c(C)nc(C=O)c1C(=O)OCC.
What is the InChIKey of ethyl 3-(ethoxymethyl)-5-formyl-2-methylimidazole-4-carboxylate?
The InChIKey is DTXSVBJBVOHEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4/c1-4-16-7-13-8(3)12-9(6-14)10(13)11(15)17-5-2/h6H,4-5,7H2,1-3H3.
What are the key properties of ethyl 3-(ethoxymethyl)-5-formyl-2-methylimidazole-4-carboxylate?
ethyl 3-(ethoxymethyl)-5-formyl-2-methylimidazole-4-carboxylate has a molecular weight of 240.26 g/mol, XLogP of 1.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(ethoxymethyl)-5-formyl-2-methylimidazole-4-carboxylate is sourced from PubChem (CID 101025527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).