1-(3-methylimidazol-3-ium-1-yl)ethane-1,1-diol

C6H11N2O2+ — CID 175040432

IUPAC1-(3-methylimidazol-3-ium-1-yl)ethane-1,1-diol
SMILESC[n+]1ccn(C(C)(O)O)c1
InChIInChI=1S/C6H11N2O2/c1-6(9,10)8-4-3-7(2)5-8/h3-5,9-10H,1-2H3/q+1
InChIKeyJVTJICSGHKLJNV-UHFFFAOYSA-N
MW143.17 g/mol
LogP-1.07
Rot. Bonds1

About 1-(3-methylimidazol-3-ium-1-yl)ethane-1,1-diol

1-(3-methylimidazol-3-ium-1-yl)ethane-1,1-diol (PubChem CID 175040432) has the molecular formula C6H11N2O2+ and a molecular weight of 143.17 g/mol. Its IUPAC name is 1-(3-methylimidazol-3-ium-1-yl)ethane-1,1-diol.

Molecular Properties

Compound Name1-(3-methylimidazol-3-ium-1-yl)ethane-1,1-diol
PubChem CID175040432
Molecular FormulaC6H11N2O2+
Molecular Weight143.17 g/mol
Exact Mass143.08
IUPAC Name1-(3-methylimidazol-3-ium-1-yl)ethane-1,1-diol
SMILESC[n+]1ccn(C(C)(O)O)c1
InChIInChI=1S/C6H11N2O2/c1-6(9,10)8-4-3-7(2)5-8/h3-5,9-10H,1-2H3/q+1
InChIKeyJVTJICSGHKLJNV-UHFFFAOYSA-N
XLogP-1.07
TPSA49.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.17
LogP ≤ 5-1.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-methyl-3-(2-methylbutan-2-yl)imidazol-1-ium
CID 59783021
1-methyl-3-(1,1,2,2-tetrafluoroethyl)imidazol-1-ium
CID 87105358
1-methyl-3-(3-methylimidazol-3-ium-1-yl)imidazol-1-ium
CID 102495920
1-O-ethyl 3-O-methyl (2R)-2-methyl-2-(3-methylimidazol-3-ium-1-yl)propanedioate bromide
CID 87076327
1-O-butyl 3-O-methyl 2-methyl-2-(3-methylimidazol-3-ium-1-yl)propanedioate bromide
CID 87076146
trimethyl-(3-methylimidazol-3-ium-1-yl)silane bromide
CID 66885126
1,3-dimethylimidazol-1-ium;ethane
CID 90798185
1-methyl-3-propylimidazol-1-ium;hydrofluoride
CID 175047022
1-methyl-3-propylimidazol-1-ium iodide
CID 12971008
1-(1,2,2,3,3,3-hexafluoropropyl)-3-methylimidazol-3-ium
CID 89077328
1,3-dimethylimidazol-1-ium;dimethylphosphane
CID 158359102
1-(2,2-difluoroethyl)-3-methylimidazol-3-ium
CID 164532230

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylimidazol-3-ium-1-yl)ethane-1,1-diol?
The IUPAC name of 1-(3-methylimidazol-3-ium-1-yl)ethane-1,1-diol (CID 175040432) is 1-(3-methylimidazol-3-ium-1-yl)ethane-1,1-diol.
What is the SMILES notation for 1-(3-methylimidazol-3-ium-1-yl)ethane-1,1-diol?
The canonical SMILES for 1-(3-methylimidazol-3-ium-1-yl)ethane-1,1-diol is C[n+]1ccn(C(C)(O)O)c1.
What is the InChIKey of 1-(3-methylimidazol-3-ium-1-yl)ethane-1,1-diol?
The InChIKey is JVTJICSGHKLJNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N2O2/c1-6(9,10)8-4-3-7(2)5-8/h3-5,9-10H,1-2H3/q+1.
What are the key properties of 1-(3-methylimidazol-3-ium-1-yl)ethane-1,1-diol?
1-(3-methylimidazol-3-ium-1-yl)ethane-1,1-diol has a molecular weight of 143.17 g/mol, XLogP of -1.07, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylimidazol-3-ium-1-yl)ethane-1,1-diol is sourced from PubChem (CID 175040432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).