4,5-dichloro-1,3-dimethylimidazol-1-ium-2-carboxylate

C6H6Cl2N2O2 — CID 132567564

IUPAC4,5-dichloro-1,3-dimethylimidazol-1-ium-2-carboxylate
SMILESCn1c(Cl)c(Cl)[n+](C)c1C(=O)[O-]
InChIInChI=1S/C6H6Cl2N2O2/c1-9-3(7)4(8)10(2)5(9)6(11)12/h1-2H3
InChIKeyNELBUDMHGHACIJ-UHFFFAOYSA-N
MW209.03 g/mol
LogP-0.48
Rot. Bonds1

About 4,5-dichloro-1,3-dimethylimidazol-1-ium-2-carboxylate

4,5-dichloro-1,3-dimethylimidazol-1-ium-2-carboxylate (PubChem CID 132567564) has the molecular formula C6H6Cl2N2O2 and a molecular weight of 209.03 g/mol. Its IUPAC name is 4,5-dichloro-1,3-dimethylimidazol-1-ium-2-carboxylate.

Molecular Properties

Compound Name4,5-dichloro-1,3-dimethylimidazol-1-ium-2-carboxylate
PubChem CID132567564
Molecular FormulaC6H6Cl2N2O2
Molecular Weight209.03 g/mol
Exact Mass207.98
IUPAC Name4,5-dichloro-1,3-dimethylimidazol-1-ium-2-carboxylate
SMILESCn1c(Cl)c(Cl)[n+](C)c1C(=O)[O-]
InChIInChI=1S/C6H6Cl2N2O2/c1-9-3(7)4(8)10(2)5(9)6(11)12/h1-2H3
InChIKeyNELBUDMHGHACIJ-UHFFFAOYSA-N
XLogP-0.48
TPSA48.94 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.03
LogP ≤ 5-0.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4,5-Dichloro-1H-imidazol-1-yl)acetic acid
CID 606695
4,5-dichloro-1-(methoxymethyl)-1H-imidazole-2-carbaldehyde
CID 14455734
1-(Acetyloxymethyl)-4,5-dichloroimidazole-2-carboxylic acid
CID 20375121
(4,5-Dichloro-2-cyanoimidazol-1-yl)methyl acetate
CID 20375124
2-(2-bromo-4,5-dichloro-1H-imidazol-1-yl)acetic acid
CID 22271709
4,5-Dichloro-1-(ethoxymethyl)imidazole-2-carboxylic acid
CID 23461045
1-Acetoxymethyl-4,5-dichloro-imidazole-2-carboxylic acid isopropyl ester
CID 53742100
2-Methoxyethyl 4,5-dichloro-1-(ethoxymethyl)imidazole-2-carboxylate
CID 53792358
Prop-2-ynyl 4,5-dichloro-1-(ethoxymethyl)imidazole-2-carboxylate
CID 53799646
Methyl 4,5-dichloro-1-(ethoxymethyl)imidazole-2-carboxylate
CID 53884789
2,2,2-Trichloroethyl 4,5-dichloro-1-(ethoxymethyl)imidazole-2-carboxylate
CID 53984005
Butyl 4,5-dichloro-1-(ethoxymethyl)imidazole-2-carboxylate
CID 53992177

Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-1,3-dimethylimidazol-1-ium-2-carboxylate?
The IUPAC name of 4,5-dichloro-1,3-dimethylimidazol-1-ium-2-carboxylate (CID 132567564) is 4,5-dichloro-1,3-dimethylimidazol-1-ium-2-carboxylate.
What is the SMILES notation for 4,5-dichloro-1,3-dimethylimidazol-1-ium-2-carboxylate?
The canonical SMILES for 4,5-dichloro-1,3-dimethylimidazol-1-ium-2-carboxylate is Cn1c(Cl)c(Cl)[n+](C)c1C(=O)[O-].
What is the InChIKey of 4,5-dichloro-1,3-dimethylimidazol-1-ium-2-carboxylate?
The InChIKey is NELBUDMHGHACIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6Cl2N2O2/c1-9-3(7)4(8)10(2)5(9)6(11)12/h1-2H3.
What are the key properties of 4,5-dichloro-1,3-dimethylimidazol-1-ium-2-carboxylate?
4,5-dichloro-1,3-dimethylimidazol-1-ium-2-carboxylate has a molecular weight of 209.03 g/mol, XLogP of -0.48, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-1,3-dimethylimidazol-1-ium-2-carboxylate is sourced from PubChem (CID 132567564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).