methyl 4-(4-bromophenyl)-3-methyl-2-oxo-1H-imidazole-5-carboxylate

C12H11BrN2O3 — CID 117225243

IUPACmethyl 4-(4-bromophenyl)-3-methyl-2-oxo-1H-imidazole-5-carboxylate
SMILESCOC(=O)c1[nH]c(=O)n(C)c1-c1ccc(Br)cc1
InChIInChI=1S/C12H11BrN2O3/c1-15-10(7-3-5-8(13)6-4-7)9(11(16)18-2)14-12(15)17/h3-6H,1-2H3,(H,14,17)
InChIKeyPKMOYKDDQIADSO-UHFFFAOYSA-N
MW311.14 g/mol
LogP1.93
Rot. Bonds2

About methyl 4-(4-bromophenyl)-3-methyl-2-oxo-1H-imidazole-5-carboxylate

methyl 4-(4-bromophenyl)-3-methyl-2-oxo-1H-imidazole-5-carboxylate (PubChem CID 117225243) has the molecular formula C12H11BrN2O3 and a molecular weight of 311.14 g/mol. Its IUPAC name is methyl 4-(4-bromophenyl)-3-methyl-2-oxo-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-bromophenyl)-3-methyl-2-oxo-1H-imidazole-5-carboxylate
PubChem CID117225243
Molecular FormulaC12H11BrN2O3
Molecular Weight311.14 g/mol
Exact Mass310.00
IUPAC Namemethyl 4-(4-bromophenyl)-3-methyl-2-oxo-1H-imidazole-5-carboxylate
SMILESCOC(=O)c1[nH]c(=O)n(C)c1-c1ccc(Br)cc1
InChIInChI=1S/C12H11BrN2O3/c1-15-10(7-3-5-8(13)6-4-7)9(11(16)18-2)14-12(15)17/h3-6H,1-2H3,(H,14,17)
InChIKeyPKMOYKDDQIADSO-UHFFFAOYSA-N
XLogP1.93
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.14
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(3-chlorophenyl)-3-methyl-2-oxo-1H-imidazole-5-carboxylate
CID 117225195
methyl 4-(2-methoxyphenyl)-3-methyl-2-oxo-1H-imidazole-5-carboxylate
CID 117225231
methyl 3-methyl-2-sulfanylidene-4-[4-(trifluoromethyl)phenyl]-1H-imidazole-5-carboxylate
CID 117225238
methyl 3-(4-bromophenyl)-1H-pyrrole-2-carboxylate
CID 117223326
methyl 2-(4-bromophenyl)-4-morpholin-4-yl-1H-imidazole-5-carboxylate
CID 10690235
methyl 5-(4-bromophenyl)-4-hydroxy-2-methyl-1H-pyrrole-3-carboxylate
CID 46769624
dimethyl 4-(4-bromophenyl)-2,6-dimethylpyridine-3,5-dicarboxylate
CID 19232500
methyl 6-bromo-1-methyl-2-oxo-3H-benzimidazole-5-carboxylate
CID 131608298
methyl 3-bromo-5-methyl-6-oxo-1H-pyridine-2-carboxylate
CID 131508040
methyl 4-(1,3-benzodioxol-5-yl)-2-oxo-3-phenyl-1H-imidazole-5-carboxylate
CID 101232877
methyl 5-(4-bromoanilino)-1-methylpyrrole-2-carboxylate
CID 134862267
methyl 3-(3-methyl-2-oxo-1H-benzimidazol-5-yl)benzoate
CID 165172104

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-bromophenyl)-3-methyl-2-oxo-1H-imidazole-5-carboxylate?
The IUPAC name of methyl 4-(4-bromophenyl)-3-methyl-2-oxo-1H-imidazole-5-carboxylate (CID 117225243) is methyl 4-(4-bromophenyl)-3-methyl-2-oxo-1H-imidazole-5-carboxylate.
What is the SMILES notation for methyl 4-(4-bromophenyl)-3-methyl-2-oxo-1H-imidazole-5-carboxylate?
The canonical SMILES for methyl 4-(4-bromophenyl)-3-methyl-2-oxo-1H-imidazole-5-carboxylate is COC(=O)c1[nH]c(=O)n(C)c1-c1ccc(Br)cc1.
What is the InChIKey of methyl 4-(4-bromophenyl)-3-methyl-2-oxo-1H-imidazole-5-carboxylate?
The InChIKey is PKMOYKDDQIADSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O3/c1-15-10(7-3-5-8(13)6-4-7)9(11(16)18-2)14-12(15)17/h3-6H,1-2H3,(H,14,17).
What are the key properties of methyl 4-(4-bromophenyl)-3-methyl-2-oxo-1H-imidazole-5-carboxylate?
methyl 4-(4-bromophenyl)-3-methyl-2-oxo-1H-imidazole-5-carboxylate has a molecular weight of 311.14 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-bromophenyl)-3-methyl-2-oxo-1H-imidazole-5-carboxylate is sourced from PubChem (CID 117225243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).