ethyl 2-bromo-3,4-dimethyl-1H-imidazol-3-ium-5-carboxylate

C8H12BrN2O2+ — CID 153483683

IUPACethyl 2-bromo-3,4-dimethyl-1H-imidazol-3-ium-5-carboxylate
SMILESCCOC(=O)c1[nH]c(Br)[n+](C)c1C
InChIInChI=1S/C8H11BrN2O2/c1-4-13-7(12)6-5(2)11(3)8(9)10-6/h4H2,1-3H3/p+1
InChIKeyMBPPCVWOILHKML-UHFFFAOYSA-O
MW248.10 g/mol
LogP1.09
Rot. Bonds2

About ethyl 2-bromo-3,4-dimethyl-1H-imidazol-3-ium-5-carboxylate

ethyl 2-bromo-3,4-dimethyl-1H-imidazol-3-ium-5-carboxylate (PubChem CID 153483683) has the molecular formula C8H12BrN2O2+ and a molecular weight of 248.10 g/mol. Its IUPAC name is ethyl 2-bromo-3,4-dimethyl-1H-imidazol-3-ium-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-bromo-3,4-dimethyl-1H-imidazol-3-ium-5-carboxylate
PubChem CID153483683
Molecular FormulaC8H12BrN2O2+
Molecular Weight248.10 g/mol
Exact Mass247.01
IUPAC Nameethyl 2-bromo-3,4-dimethyl-1H-imidazol-3-ium-5-carboxylate
SMILESCCOC(=O)c1[nH]c(Br)[n+](C)c1C
InChIInChI=1S/C8H11BrN2O2/c1-4-13-7(12)6-5(2)11(3)8(9)10-6/h4H2,1-3H3/p+1
InChIKeyMBPPCVWOILHKML-UHFFFAOYSA-O
XLogP1.09
TPSA45.97 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.10
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

diethyl 3-bromo-5-[4-bromo-3,5-bis(ethoxycarbonyl)-1H-pyrrol-2-yl]-1H-pyrrole-2,4-dicarboxylate
CID 102360742
diethyl 2-sulfanylidene-1,3-dihydroimidazole-4,5-dicarboxylate
CID 4271345
ethyl 4-[(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)sulfanyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 11451371
tetraethyl 1,4-dihydropyrazine-2,3,5,6-tetracarboxylate
CID 154144676
ethyl 3-bromo-4-methyl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate
CID 86711863
ethyl 5-methyl-2-oxo-3H-1,3-oxazole-4-carboxylate
CID 10631006
ethyl 2-bromo-6-oxo-1H-pyridine-4-carboxylate
CID 131188084
ethyl 5-amino-2-oxo-1H-pyrimidine-6-carboxylate
CID 117272940
ethyl 5-formyl-3-methyl-1H-pyrrole-2-carboxylate
CID 1113514
ethyl 5-[5-[5-[5-[5-(5-ethoxycarbonyl-3,4-diethyl-1H-pyrrol-2-yl)-3,4-diethyl-1H-pyrrol-2-yl]-3,4-diethyl-1H-pyrrol-2-yl]-3,4-diethyl-1H-pyrrol-2-yl]-3,4-diethyl-1H-pyrrol-2-yl]-3,4-diethyl-1H-pyrrole-2-carboxylate
CID 102398468
(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)thallium
CID 10951554
diethyl 2,5-bis(3-ethoxy-3-oxopropanoyl)-1H-pyrrole-3,4-dicarboxylate
CID 134831153

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-3,4-dimethyl-1H-imidazol-3-ium-5-carboxylate?
The IUPAC name of ethyl 2-bromo-3,4-dimethyl-1H-imidazol-3-ium-5-carboxylate (CID 153483683) is ethyl 2-bromo-3,4-dimethyl-1H-imidazol-3-ium-5-carboxylate.
What is the SMILES notation for ethyl 2-bromo-3,4-dimethyl-1H-imidazol-3-ium-5-carboxylate?
The canonical SMILES for ethyl 2-bromo-3,4-dimethyl-1H-imidazol-3-ium-5-carboxylate is CCOC(=O)c1[nH]c(Br)[n+](C)c1C.
What is the InChIKey of ethyl 2-bromo-3,4-dimethyl-1H-imidazol-3-ium-5-carboxylate?
The InChIKey is MBPPCVWOILHKML-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H11BrN2O2/c1-4-13-7(12)6-5(2)11(3)8(9)10-6/h4H2,1-3H3/p+1.
What are the key properties of ethyl 2-bromo-3,4-dimethyl-1H-imidazol-3-ium-5-carboxylate?
ethyl 2-bromo-3,4-dimethyl-1H-imidazol-3-ium-5-carboxylate has a molecular weight of 248.10 g/mol, XLogP of 1.09, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-3,4-dimethyl-1H-imidazol-3-ium-5-carboxylate is sourced from PubChem (CID 153483683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).