1-(4-chloro-1,3-dimethylimidazol-1-ium-2-yl)ethanol

C7H12ClN2O+ — CID 663345

IUPAC1-(4-chloro-1,3-dimethylimidazol-1-ium-2-yl)ethanol
SMILESCC(O)c1n(C)c(Cl)c[n+]1C
InChIInChI=1S/C7H12ClN2O/c1-5(11)7-9(2)4-6(8)10(7)3/h4-5,11H,1-3H3/q+1
InChIKeyOZAADURTHVCJNH-UHFFFAOYSA-N
MW175.64 g/mol
LogP0.56
Rot. Bonds1

About 1-(4-chloro-1,3-dimethylimidazol-1-ium-2-yl)ethanol

1-(4-chloro-1,3-dimethylimidazol-1-ium-2-yl)ethanol (PubChem CID 663345) has the molecular formula C7H12ClN2O+ and a molecular weight of 175.64 g/mol. Its IUPAC name is 1-(4-chloro-1,3-dimethylimidazol-1-ium-2-yl)ethanol.

Molecular Properties

Compound Name1-(4-chloro-1,3-dimethylimidazol-1-ium-2-yl)ethanol
PubChem CID663345
Molecular FormulaC7H12ClN2O+
Molecular Weight175.64 g/mol
Exact Mass175.06
IUPAC Name1-(4-chloro-1,3-dimethylimidazol-1-ium-2-yl)ethanol
SMILESCC(O)c1n(C)c(Cl)c[n+]1C
InChIInChI=1S/C7H12ClN2O/c1-5(11)7-9(2)4-6(8)10(7)3/h4-5,11H,1-3H3/q+1
InChIKeyOZAADURTHVCJNH-UHFFFAOYSA-N
XLogP0.56
TPSA29.04 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.64
LogP ≤ 50.56
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1,3-dimethylimidazol-1-ium-2-yl)ethanol?
The IUPAC name of 1-(4-chloro-1,3-dimethylimidazol-1-ium-2-yl)ethanol (CID 663345) is 1-(4-chloro-1,3-dimethylimidazol-1-ium-2-yl)ethanol.
What is the SMILES notation for 1-(4-chloro-1,3-dimethylimidazol-1-ium-2-yl)ethanol?
The canonical SMILES for 1-(4-chloro-1,3-dimethylimidazol-1-ium-2-yl)ethanol is CC(O)c1n(C)c(Cl)c[n+]1C.
What is the InChIKey of 1-(4-chloro-1,3-dimethylimidazol-1-ium-2-yl)ethanol?
The InChIKey is OZAADURTHVCJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12ClN2O/c1-5(11)7-9(2)4-6(8)10(7)3/h4-5,11H,1-3H3/q+1.
What are the key properties of 1-(4-chloro-1,3-dimethylimidazol-1-ium-2-yl)ethanol?
1-(4-chloro-1,3-dimethylimidazol-1-ium-2-yl)ethanol has a molecular weight of 175.64 g/mol, XLogP of 0.56, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1,3-dimethylimidazol-1-ium-2-yl)ethanol is sourced from PubChem (CID 663345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).