1-ethenyl-3-methylimidazol-3-ium chloride

C6H9ClN2 — CID 22138212

IUPAC1-ethenyl-3-methylimidazol-3-ium chloride
SMILESC=Cn1cc[n+](C)c1.[Cl-]
InChIInChI=1S/C6H9N2.ClH/c1-3-8-5-4-7(2)6-8;/h3-6H,1H2,2H3;1H/q+1;/p-1
InChIKeyUHKIGXVNMXYBOP-UHFFFAOYSA-M
MW144.60 g/mol
LogP-2.58
Rot. Bonds1

About 1-ethenyl-3-methylimidazol-3-ium chloride

1-ethenyl-3-methylimidazol-3-ium chloride (PubChem CID 22138212) has the molecular formula C6H9ClN2 and a molecular weight of 144.60 g/mol. Its IUPAC name is 1-ethenyl-3-methylimidazol-3-ium chloride.

Molecular Properties

Compound Name1-ethenyl-3-methylimidazol-3-ium chloride
PubChem CID22138212
Molecular FormulaC6H9ClN2
Molecular Weight144.60 g/mol
Exact Mass144.05
IUPAC Name1-ethenyl-3-methylimidazol-3-ium chloride
SMILESC=Cn1cc[n+](C)c1.[Cl-]
InChIInChI=1S/C6H9N2.ClH/c1-3-8-5-4-7(2)6-8;/h3-6H,1H2,2H3;1H/q+1;/p-1
InChIKeyUHKIGXVNMXYBOP-UHFFFAOYSA-M
XLogP-2.58
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.60
LogP ≤ 5-2.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-ethenyl-3-methylimidazol-3-ium chloride?
The IUPAC name of 1-ethenyl-3-methylimidazol-3-ium chloride (CID 22138212) is 1-ethenyl-3-methylimidazol-3-ium chloride.
What is the SMILES notation for 1-ethenyl-3-methylimidazol-3-ium chloride?
The canonical SMILES for 1-ethenyl-3-methylimidazol-3-ium chloride is C=Cn1cc[n+](C)c1.[Cl-].
What is the InChIKey of 1-ethenyl-3-methylimidazol-3-ium chloride?
The InChIKey is UHKIGXVNMXYBOP-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H9N2.ClH/c1-3-8-5-4-7(2)6-8;/h3-6H,1H2,2H3;1H/q+1;/p-1.
What are the key properties of 1-ethenyl-3-methylimidazol-3-ium chloride?
1-ethenyl-3-methylimidazol-3-ium chloride has a molecular weight of 144.60 g/mol, XLogP of -2.58, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-3-methylimidazol-3-ium chloride is sourced from PubChem (CID 22138212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).