3-ethenyl-4,5-dihydro-1H-imidazol-3-ium chloride

C5H9ClN2 — CID 69115033

IUPAC3-ethenyl-4,5-dihydro-1H-imidazol-3-ium chloride
SMILESC=C[N+]1=CNCC1.[Cl-]
InChIInChI=1S/C5H8N2.ClH/c1-2-7-4-3-6-5-7;/h2,5H,1,3-4H2;1H
InChIKeyLZZRRHZMJIXRHW-UHFFFAOYSA-N
MW132.59 g/mol
LogP-3.22
Rot. Bonds1

About 3-ethenyl-4,5-dihydro-1H-imidazol-3-ium chloride

3-ethenyl-4,5-dihydro-1H-imidazol-3-ium chloride (PubChem CID 69115033) has the molecular formula C5H9ClN2 and a molecular weight of 132.59 g/mol. Its IUPAC name is 3-ethenyl-4,5-dihydro-1H-imidazol-3-ium chloride.

Molecular Properties

Compound Name3-ethenyl-4,5-dihydro-1H-imidazol-3-ium chloride
PubChem CID69115033
Molecular FormulaC5H9ClN2
Molecular Weight132.59 g/mol
Exact Mass132.05
IUPAC Name3-ethenyl-4,5-dihydro-1H-imidazol-3-ium chloride
SMILESC=C[N+]1=CNCC1.[Cl-]
InChIInChI=1S/C5H8N2.ClH/c1-2-7-4-3-6-5-7;/h2,5H,1,3-4H2;1H
InChIKeyLZZRRHZMJIXRHW-UHFFFAOYSA-N
XLogP-3.22
TPSA15.04 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.59
LogP ≤ 5-3.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-ethenyl-4,5-dihydro-1H-imidazol-3-ium chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-4,5-dihydro-1H-imidazol-3-ium chloride?
The IUPAC name of 3-ethenyl-4,5-dihydro-1H-imidazol-3-ium chloride (CID 69115033) is 3-ethenyl-4,5-dihydro-1H-imidazol-3-ium chloride.
What is the SMILES notation for 3-ethenyl-4,5-dihydro-1H-imidazol-3-ium chloride?
The canonical SMILES for 3-ethenyl-4,5-dihydro-1H-imidazol-3-ium chloride is C=C[N+]1=CNCC1.[Cl-].
What is the InChIKey of 3-ethenyl-4,5-dihydro-1H-imidazol-3-ium chloride?
The InChIKey is LZZRRHZMJIXRHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2.ClH/c1-2-7-4-3-6-5-7;/h2,5H,1,3-4H2;1H.
What are the key properties of 3-ethenyl-4,5-dihydro-1H-imidazol-3-ium chloride?
3-ethenyl-4,5-dihydro-1H-imidazol-3-ium chloride has a molecular weight of 132.59 g/mol, XLogP of -3.22, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-4,5-dihydro-1H-imidazol-3-ium chloride is sourced from PubChem (CID 69115033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).