ethyl 4,5-dibromo-1-methylimidazole-2-carboxylate

C7H8Br2N2O2 — CID 130115155

IUPACethyl 4,5-dibromo-1-methylimidazole-2-carboxylate
SMILESCCOC(=O)c1nc(Br)c(Br)n1C
InChIInChI=1S/C7H8Br2N2O2/c1-3-13-7(12)6-10-4(8)5(9)11(6)2/h3H2,1-2H3
InChIKeyILBMMSGBNVTSAI-UHFFFAOYSA-N
MW311.96 g/mol
LogP2.12
Rot. Bonds2

About ethyl 4,5-dibromo-1-methylimidazole-2-carboxylate

ethyl 4,5-dibromo-1-methylimidazole-2-carboxylate (PubChem CID 130115155) has the molecular formula C7H8Br2N2O2 and a molecular weight of 311.96 g/mol. Its IUPAC name is ethyl 4,5-dibromo-1-methylimidazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-dibromo-1-methylimidazole-2-carboxylate
PubChem CID130115155
Molecular FormulaC7H8Br2N2O2
Molecular Weight311.96 g/mol
Exact Mass309.90
IUPAC Nameethyl 4,5-dibromo-1-methylimidazole-2-carboxylate
SMILESCCOC(=O)c1nc(Br)c(Br)n1C
InChIInChI=1S/C7H8Br2N2O2/c1-3-13-7(12)6-10-4(8)5(9)11(6)2/h3H2,1-2H3
InChIKeyILBMMSGBNVTSAI-UHFFFAOYSA-N
XLogP2.12
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.96
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-amino-4-fluoro-1-methylimidazole-2-carboxylate
CID 71743160
ethyl 4-amino-5-fluoro-1-methylimidazole-2-carboxylate
CID 71743159
ethyl 3,5-dibromo-1-methylpyrazole-4-carboxylate
CID 24799526
ethyl 7-bromo-3-methylimidazo[4,5-b]pyridine-2-carboxylate
CID 131624320
ethyl 5-bromo-2-(4-ethoxy-4-oxobutyl)-1,2,4-triazole-3-carboxylate
CID 162378847
buta-1,3-diene;ethyl 5-bromo-1,2-dimethylimidazole-4-carboxylate
CID 170977740
ethyl 4-fluoro-1-methylbenzimidazole-2-carboxylate
CID 63357720
ethyl 7-amino-1-methylbenzimidazole-2-carboxylate
CID 131268180
ethyl 4-amino-1-methylimidazole-2-carboxylate;hydrochloride
CID 22349687
ethyl 5-(hydroxymethyl)-2-methyl-1,2,4-triazole-3-carboxylate
CID 155820989
ethyl 5-fluoro-1-methylbenzimidazole-2-carboxylate
CID 63358168
ethyl 6-fluoro-1-methylbenzimidazole-2-carboxylate
CID 63357942

Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-dibromo-1-methylimidazole-2-carboxylate?
The IUPAC name of ethyl 4,5-dibromo-1-methylimidazole-2-carboxylate (CID 130115155) is ethyl 4,5-dibromo-1-methylimidazole-2-carboxylate.
What is the SMILES notation for ethyl 4,5-dibromo-1-methylimidazole-2-carboxylate?
The canonical SMILES for ethyl 4,5-dibromo-1-methylimidazole-2-carboxylate is CCOC(=O)c1nc(Br)c(Br)n1C.
What is the InChIKey of ethyl 4,5-dibromo-1-methylimidazole-2-carboxylate?
The InChIKey is ILBMMSGBNVTSAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8Br2N2O2/c1-3-13-7(12)6-10-4(8)5(9)11(6)2/h3H2,1-2H3.
What are the key properties of ethyl 4,5-dibromo-1-methylimidazole-2-carboxylate?
ethyl 4,5-dibromo-1-methylimidazole-2-carboxylate has a molecular weight of 311.96 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-dibromo-1-methylimidazole-2-carboxylate is sourced from PubChem (CID 130115155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).