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

C12H10N2O3 — CID 555682

IUPACmethyl 4-benzoyl-1H-imidazole-5-carboxylate
SMILESCOC(=O)c1[nH]cnc1C(=O)c1ccccc1
InChIInChI=1S/C12H10N2O3/c1-17-12(16)10-9(13-7-14-10)11(15)8-5-3-2-4-6-8/h2-7H,1H3,(H,13,14)
InChIKeyULXOVZUCUVEHTA-UHFFFAOYSA-N
MW230.22 g/mol
LogP1.43
Rot. Bonds3

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

methyl 4-benzoyl-1H-imidazole-5-carboxylate (PubChem CID 555682) has the molecular formula C12H10N2O3 and a molecular weight of 230.22 g/mol. Its IUPAC name is methyl 4-benzoyl-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-benzoyl-1H-imidazole-5-carboxylate
PubChem CID555682
Molecular FormulaC12H10N2O3
Molecular Weight230.22 g/mol
Exact Mass230.07
IUPAC Namemethyl 4-benzoyl-1H-imidazole-5-carboxylate
SMILESCOC(=O)c1[nH]cnc1C(=O)c1ccccc1
InChIInChI=1S/C12H10N2O3/c1-17-12(16)10-9(13-7-14-10)11(15)8-5-3-2-4-6-8/h2-7H,1H3,(H,13,14)
InChIKeyULXOVZUCUVEHTA-UHFFFAOYSA-N
XLogP1.43
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-benzoyl-1H-imidazole-5-carboxylate?
The IUPAC name of methyl 4-benzoyl-1H-imidazole-5-carboxylate (CID 555682) is methyl 4-benzoyl-1H-imidazole-5-carboxylate.
What is the SMILES notation for methyl 4-benzoyl-1H-imidazole-5-carboxylate?
The canonical SMILES for methyl 4-benzoyl-1H-imidazole-5-carboxylate is COC(=O)c1[nH]cnc1C(=O)c1ccccc1.
What is the InChIKey of methyl 4-benzoyl-1H-imidazole-5-carboxylate?
The InChIKey is ULXOVZUCUVEHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O3/c1-17-12(16)10-9(13-7-14-10)11(15)8-5-3-2-4-6-8/h2-7H,1H3,(H,13,14).
What are the key properties of methyl 4-benzoyl-1H-imidazole-5-carboxylate?
methyl 4-benzoyl-1H-imidazole-5-carboxylate has a molecular weight of 230.22 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-benzoyl-1H-imidazole-5-carboxylate is sourced from PubChem (CID 555682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).