ethyl 4-benzoyl-1H-imidazole-5-carboxylate

C13H12N2O3 — CID 966467

IUPACethyl 4-benzoyl-1H-imidazole-5-carboxylate
SMILESCCOC(=O)c1[nH]cnc1C(=O)c1ccccc1
InChIInChI=1S/C13H12N2O3/c1-2-18-13(17)11-10(14-8-15-11)12(16)9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,14,15)
InChIKeyMLEHPIBACDVOCH-UHFFFAOYSA-N
MW244.25 g/mol
LogP1.82
Rot. Bonds4

About ethyl 4-benzoyl-1H-imidazole-5-carboxylate

ethyl 4-benzoyl-1H-imidazole-5-carboxylate (PubChem CID 966467) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is ethyl 4-benzoyl-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-benzoyl-1H-imidazole-5-carboxylate
PubChem CID966467
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Nameethyl 4-benzoyl-1H-imidazole-5-carboxylate
SMILESCCOC(=O)c1[nH]cnc1C(=O)c1ccccc1
InChIInChI=1S/C13H12N2O3/c1-2-18-13(17)11-10(14-8-15-11)12(16)9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,14,15)
InChIKeyMLEHPIBACDVOCH-UHFFFAOYSA-N
XLogP1.82
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[(2-benzoyl-4-bromophenyl)carbamoyl]-1H-imidazole-5-carboxylate
CID 4736523
ethyl 4-[(4-methylphenyl)carbamoyl]-1H-imidazole-5-carboxylate
CID 847566
ethyl 4-[(6-aminopyridin-1-ium-2-yl)carbamoyl]-1H-imidazole-5-carboxylate
CID 7041039
CID 158970570
CID 158970570
ethyl 3-benzoyl-5-methyl-1,2-oxazole-4-carboxylate
CID 102300604
ethyl 5-methyl-1H-imidazole-4-carboxylate;5-methyl-1H-imidazole-4-carboxylic acid
CID 157269829
ethyl 4-benzoyl-3,5-diphenyl-1H-pyrrole-2-carboxylate
CID 146163429
ethyl 5-fluoro-1H-imidazole-4-carboxylate
CID 158522577
ethyl 4-[4-(4-benzoylphenyl)phenyl]benzoate
CID 59266192
ethyl 2-benzoylcyclopropene-1-carboxylate
CID 102131953
chloroethane;ethyl benzoate
CID 91175503
ethyl 4-(4-bromophenyl)-1H-imidazole-5-carboxylate
CID 95498236

Frequently Asked Questions

What is the IUPAC name of ethyl 4-benzoyl-1H-imidazole-5-carboxylate?
The IUPAC name of ethyl 4-benzoyl-1H-imidazole-5-carboxylate (CID 966467) is ethyl 4-benzoyl-1H-imidazole-5-carboxylate.
What is the SMILES notation for ethyl 4-benzoyl-1H-imidazole-5-carboxylate?
The canonical SMILES for ethyl 4-benzoyl-1H-imidazole-5-carboxylate is CCOC(=O)c1[nH]cnc1C(=O)c1ccccc1.
What is the InChIKey of ethyl 4-benzoyl-1H-imidazole-5-carboxylate?
The InChIKey is MLEHPIBACDVOCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3/c1-2-18-13(17)11-10(14-8-15-11)12(16)9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,14,15).
What are the key properties of ethyl 4-benzoyl-1H-imidazole-5-carboxylate?
ethyl 4-benzoyl-1H-imidazole-5-carboxylate has a molecular weight of 244.25 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-benzoyl-1H-imidazole-5-carboxylate is sourced from PubChem (CID 966467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).