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

C13H13BrN2O2 — CID 61414281

IUPACmethyl 2-(2-bromophenyl)-5-ethyl-1H-imidazole-4-carboxylate
SMILESCCc1[nH]c(-c2ccccc2Br)nc1C(=O)OC
InChIInChI=1S/C13H13BrN2O2/c1-3-10-11(13(17)18-2)16-12(15-10)8-6-4-5-7-9(8)14/h4-7H,3H2,1-2H3,(H,15,16)
InChIKeyPVJCZFOKLBRSOZ-UHFFFAOYSA-N
MW309.16 g/mol
LogP3.19
Rot. Bonds3

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

methyl 2-(2-bromophenyl)-5-ethyl-1H-imidazole-4-carboxylate (PubChem CID 61414281) has the molecular formula C13H13BrN2O2 and a molecular weight of 309.16 g/mol. Its IUPAC name is methyl 2-(2-bromophenyl)-5-ethyl-1H-imidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-bromophenyl)-5-ethyl-1H-imidazole-4-carboxylate
PubChem CID61414281
Molecular FormulaC13H13BrN2O2
Molecular Weight309.16 g/mol
Exact Mass308.02
IUPAC Namemethyl 2-(2-bromophenyl)-5-ethyl-1H-imidazole-4-carboxylate
SMILESCCc1[nH]c(-c2ccccc2Br)nc1C(=O)OC
InChIInChI=1S/C13H13BrN2O2/c1-3-10-11(13(17)18-2)16-12(15-10)8-6-4-5-7-9(8)14/h4-7H,3H2,1-2H3,(H,15,16)
InChIKeyPVJCZFOKLBRSOZ-UHFFFAOYSA-N
XLogP3.19
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-bromophenyl)-5-ethyl-1H-imidazole-4-carboxylate?
The IUPAC name of methyl 2-(2-bromophenyl)-5-ethyl-1H-imidazole-4-carboxylate (CID 61414281) is methyl 2-(2-bromophenyl)-5-ethyl-1H-imidazole-4-carboxylate.
What is the SMILES notation for methyl 2-(2-bromophenyl)-5-ethyl-1H-imidazole-4-carboxylate?
The canonical SMILES for methyl 2-(2-bromophenyl)-5-ethyl-1H-imidazole-4-carboxylate is CCc1[nH]c(-c2ccccc2Br)nc1C(=O)OC.
What is the InChIKey of methyl 2-(2-bromophenyl)-5-ethyl-1H-imidazole-4-carboxylate?
The InChIKey is PVJCZFOKLBRSOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2/c1-3-10-11(13(17)18-2)16-12(15-10)8-6-4-5-7-9(8)14/h4-7H,3H2,1-2H3,(H,15,16).
What are the key properties of methyl 2-(2-bromophenyl)-5-ethyl-1H-imidazole-4-carboxylate?
methyl 2-(2-bromophenyl)-5-ethyl-1H-imidazole-4-carboxylate has a molecular weight of 309.16 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-bromophenyl)-5-ethyl-1H-imidazole-4-carboxylate is sourced from PubChem (CID 61414281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).