2-(3-methylimidazol-3-ium-1-yl)ethanol chloride

C6H11ClN2O — CID 11499271

IUPAC2-(3-methylimidazol-3-ium-1-yl)ethanol chloride
SMILESC[n+]1ccn(CCO)c1.[Cl-]
InChIInChI=1S/C6H11N2O.ClH/c1-7-2-3-8(6-7)4-5-9;/h2-3,6,9H,4-5H2,1H3;1H/q+1;/p-1
InChIKeyQVRFXIWAQRNWEX-UHFFFAOYSA-M
MW162.62 g/mol
LogP-3.69
Rot. Bonds2

About 2-(3-methylimidazol-3-ium-1-yl)ethanol chloride

2-(3-methylimidazol-3-ium-1-yl)ethanol chloride (PubChem CID 11499271) has the molecular formula C6H11ClN2O and a molecular weight of 162.62 g/mol. Its IUPAC name is 2-(3-methylimidazol-3-ium-1-yl)ethanol chloride.

Molecular Properties

Compound Name2-(3-methylimidazol-3-ium-1-yl)ethanol chloride
PubChem CID11499271
Molecular FormulaC6H11ClN2O
Molecular Weight162.62 g/mol
Exact Mass162.06
IUPAC Name2-(3-methylimidazol-3-ium-1-yl)ethanol chloride
SMILESC[n+]1ccn(CCO)c1.[Cl-]
InChIInChI=1S/C6H11N2O.ClH/c1-7-2-3-8(6-7)4-5-9;/h2-3,6,9H,4-5H2,1H3;1H/q+1;/p-1
InChIKeyQVRFXIWAQRNWEX-UHFFFAOYSA-M
XLogP-3.69
TPSA29.04 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.62
LogP ≤ 5-3.69
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 2-(3-methylimidazol-3-ium-1-yl)ethanol chloride?
The IUPAC name of 2-(3-methylimidazol-3-ium-1-yl)ethanol chloride (CID 11499271) is 2-(3-methylimidazol-3-ium-1-yl)ethanol chloride.
What is the SMILES notation for 2-(3-methylimidazol-3-ium-1-yl)ethanol chloride?
The canonical SMILES for 2-(3-methylimidazol-3-ium-1-yl)ethanol chloride is C[n+]1ccn(CCO)c1.[Cl-].
What is the InChIKey of 2-(3-methylimidazol-3-ium-1-yl)ethanol chloride?
The InChIKey is QVRFXIWAQRNWEX-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H11N2O.ClH/c1-7-2-3-8(6-7)4-5-9;/h2-3,6,9H,4-5H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-(3-methylimidazol-3-ium-1-yl)ethanol chloride?
2-(3-methylimidazol-3-ium-1-yl)ethanol chloride has a molecular weight of 162.62 g/mol, XLogP of -3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylimidazol-3-ium-1-yl)ethanol chloride is sourced from PubChem (CID 11499271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).