1-O-ethyl 2-O-(1H-imidazol-2-yl) benzene-1,2-dicarboxylate

C13H12N2O4 — CID 70515217

IUPAC1-O-ethyl 2-O-(1H-imidazol-2-yl) benzene-1,2-dicarboxylate
SMILESCCOC(=O)c1ccccc1C(=O)Oc1ncc[nH]1
InChIInChI=1S/C13H12N2O4/c1-2-18-11(16)9-5-3-4-6-10(9)12(17)19-13-14-7-8-15-13/h3-8H,2H2,1H3,(H,14,15)
InChIKeyJEGUPOFXMYKMCR-UHFFFAOYSA-N
MW260.25 g/mol
LogP1.81
Rot. Bonds4

About 1-O-ethyl 2-O-(1H-imidazol-2-yl) benzene-1,2-dicarboxylate

1-O-ethyl 2-O-(1H-imidazol-2-yl) benzene-1,2-dicarboxylate (PubChem CID 70515217) has the molecular formula C13H12N2O4 and a molecular weight of 260.25 g/mol. Its IUPAC name is 1-O-ethyl 2-O-(1H-imidazol-2-yl) benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-ethyl 2-O-(1H-imidazol-2-yl) benzene-1,2-dicarboxylate
PubChem CID70515217
Molecular FormulaC13H12N2O4
Molecular Weight260.25 g/mol
Exact Mass260.08
IUPAC Name1-O-ethyl 2-O-(1H-imidazol-2-yl) benzene-1,2-dicarboxylate
SMILESCCOC(=O)c1ccccc1C(=O)Oc1ncc[nH]1
InChIInChI=1S/C13H12N2O4/c1-2-18-11(16)9-5-3-4-6-10(9)12(17)19-13-14-7-8-15-13/h3-8H,2H2,1H3,(H,14,15)
InChIKeyJEGUPOFXMYKMCR-UHFFFAOYSA-N
XLogP1.81
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 2-O-(1H-imidazol-2-yl) benzene-1,2-dicarboxylate?
The IUPAC name of 1-O-ethyl 2-O-(1H-imidazol-2-yl) benzene-1,2-dicarboxylate (CID 70515217) is 1-O-ethyl 2-O-(1H-imidazol-2-yl) benzene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-ethyl 2-O-(1H-imidazol-2-yl) benzene-1,2-dicarboxylate?
The canonical SMILES for 1-O-ethyl 2-O-(1H-imidazol-2-yl) benzene-1,2-dicarboxylate is CCOC(=O)c1ccccc1C(=O)Oc1ncc[nH]1.
What is the InChIKey of 1-O-ethyl 2-O-(1H-imidazol-2-yl) benzene-1,2-dicarboxylate?
The InChIKey is JEGUPOFXMYKMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4/c1-2-18-11(16)9-5-3-4-6-10(9)12(17)19-13-14-7-8-15-13/h3-8H,2H2,1H3,(H,14,15).
What are the key properties of 1-O-ethyl 2-O-(1H-imidazol-2-yl) benzene-1,2-dicarboxylate?
1-O-ethyl 2-O-(1H-imidazol-2-yl) benzene-1,2-dicarboxylate has a molecular weight of 260.25 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 2-O-(1H-imidazol-2-yl) benzene-1,2-dicarboxylate is sourced from PubChem (CID 70515217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).