diethyl 2-methyl-1H-imidazole-4,5-dicarboxylate

C10H14N2O4 — CID 653376

IUPACdiethyl 2-methyl-1H-imidazole-4,5-dicarboxylate
SMILESCCOC(=O)c1nc(C)[nH]c1C(=O)OCC
InChIInChI=1S/C10H14N2O4/c1-4-15-9(13)7-8(10(14)16-5-2)12-6(3)11-7/h4-5H2,1-3H3,(H,11,12)
InChIKeyYJQMMRDTIAPJRX-UHFFFAOYSA-N
MW226.23 g/mol
LogP1.07
Rot. Bonds4

About diethyl 2-methyl-1H-imidazole-4,5-dicarboxylate

diethyl 2-methyl-1H-imidazole-4,5-dicarboxylate (PubChem CID 653376) has the molecular formula C10H14N2O4 and a molecular weight of 226.23 g/mol. Its IUPAC name is diethyl 2-methyl-1H-imidazole-4,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-methyl-1H-imidazole-4,5-dicarboxylate
PubChem CID653376
Molecular FormulaC10H14N2O4
Molecular Weight226.23 g/mol
Exact Mass226.10
IUPAC Namediethyl 2-methyl-1H-imidazole-4,5-dicarboxylate
SMILESCCOC(=O)c1nc(C)[nH]c1C(=O)OCC
InChIInChI=1S/C10H14N2O4/c1-4-15-9(13)7-8(10(14)16-5-2)12-6(3)11-7/h4-5H2,1-3H3,(H,11,12)
InChIKeyYJQMMRDTIAPJRX-UHFFFAOYSA-N
XLogP1.07
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-methyl-1H-imidazole-4,5-dicarboxylate?
The IUPAC name of diethyl 2-methyl-1H-imidazole-4,5-dicarboxylate (CID 653376) is diethyl 2-methyl-1H-imidazole-4,5-dicarboxylate.
What is the SMILES notation for diethyl 2-methyl-1H-imidazole-4,5-dicarboxylate?
The canonical SMILES for diethyl 2-methyl-1H-imidazole-4,5-dicarboxylate is CCOC(=O)c1nc(C)[nH]c1C(=O)OCC.
What is the InChIKey of diethyl 2-methyl-1H-imidazole-4,5-dicarboxylate?
The InChIKey is YJQMMRDTIAPJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4/c1-4-15-9(13)7-8(10(14)16-5-2)12-6(3)11-7/h4-5H2,1-3H3,(H,11,12).
What are the key properties of diethyl 2-methyl-1H-imidazole-4,5-dicarboxylate?
diethyl 2-methyl-1H-imidazole-4,5-dicarboxylate has a molecular weight of 226.23 g/mol, XLogP of 1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-methyl-1H-imidazole-4,5-dicarboxylate is sourced from PubChem (CID 653376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).