dimethyl 2-phenyl-1H-imidazole-4,5-dicarboxylate

C13H12N2O4 — CID 10332819

IUPACdimethyl 2-phenyl-1H-imidazole-4,5-dicarboxylate
SMILESCOC(=O)c1nc(-c2ccccc2)[nH]c1C(=O)OC
InChIInChI=1S/C13H12N2O4/c1-18-12(16)9-10(13(17)19-2)15-11(14-9)8-6-4-3-5-7-8/h3-7H,1-2H3,(H,14,15)
InChIKeyHHXCJFMOJFOZCJ-UHFFFAOYSA-N
MW260.25 g/mol
LogP1.65
Rot. Bonds3

About dimethyl 2-phenyl-1H-imidazole-4,5-dicarboxylate

dimethyl 2-phenyl-1H-imidazole-4,5-dicarboxylate (PubChem CID 10332819) has the molecular formula C13H12N2O4 and a molecular weight of 260.25 g/mol. Its IUPAC name is dimethyl 2-phenyl-1H-imidazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-phenyl-1H-imidazole-4,5-dicarboxylate
PubChem CID10332819
Molecular FormulaC13H12N2O4
Molecular Weight260.25 g/mol
Exact Mass260.08
IUPAC Namedimethyl 2-phenyl-1H-imidazole-4,5-dicarboxylate
SMILESCOC(=O)c1nc(-c2ccccc2)[nH]c1C(=O)OC
InChIInChI=1S/C13H12N2O4/c1-18-12(16)9-10(13(17)19-2)15-11(14-9)8-6-4-3-5-7-8/h3-7H,1-2H3,(H,14,15)
InChIKeyHHXCJFMOJFOZCJ-UHFFFAOYSA-N
XLogP1.65
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-phenyl-1H-imidazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 2-phenyl-1H-imidazole-4,5-dicarboxylate (CID 10332819) is dimethyl 2-phenyl-1H-imidazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-phenyl-1H-imidazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 2-phenyl-1H-imidazole-4,5-dicarboxylate is COC(=O)c1nc(-c2ccccc2)[nH]c1C(=O)OC.
What is the InChIKey of dimethyl 2-phenyl-1H-imidazole-4,5-dicarboxylate?
The InChIKey is HHXCJFMOJFOZCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4/c1-18-12(16)9-10(13(17)19-2)15-11(14-9)8-6-4-3-5-7-8/h3-7H,1-2H3,(H,14,15).
What are the key properties of dimethyl 2-phenyl-1H-imidazole-4,5-dicarboxylate?
dimethyl 2-phenyl-1H-imidazole-4,5-dicarboxylate has a molecular weight of 260.25 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-phenyl-1H-imidazole-4,5-dicarboxylate is sourced from PubChem (CID 10332819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).