3-prop-2-enyl-4,5-dihydro-1H-imidazol-3-ium chloride

C6H11ClN2 — CID 67183895

IUPAC3-prop-2-enyl-4,5-dihydro-1H-imidazol-3-ium chloride
SMILESC=CC[N+]1=CNCC1.[Cl-]
InChIInChI=1S/C6H10N2.ClH/c1-2-4-8-5-3-7-6-8;/h2,6H,1,3-5H2;1H
InChIKeyRCMGGENIRFSWDG-UHFFFAOYSA-N
MW146.62 g/mol
LogP-3.18
Rot. Bonds2

About 3-prop-2-enyl-4,5-dihydro-1H-imidazol-3-ium chloride

3-prop-2-enyl-4,5-dihydro-1H-imidazol-3-ium chloride (PubChem CID 67183895) has the molecular formula C6H11ClN2 and a molecular weight of 146.62 g/mol. Its IUPAC name is 3-prop-2-enyl-4,5-dihydro-1H-imidazol-3-ium chloride.

Molecular Properties

Compound Name3-prop-2-enyl-4,5-dihydro-1H-imidazol-3-ium chloride
PubChem CID67183895
Molecular FormulaC6H11ClN2
Molecular Weight146.62 g/mol
Exact Mass146.06
IUPAC Name3-prop-2-enyl-4,5-dihydro-1H-imidazol-3-ium chloride
SMILESC=CC[N+]1=CNCC1.[Cl-]
InChIInChI=1S/C6H10N2.ClH/c1-2-4-8-5-3-7-6-8;/h2,6H,1,3-5H2;1H
InChIKeyRCMGGENIRFSWDG-UHFFFAOYSA-N
XLogP-3.18
TPSA15.04 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.62
LogP ≤ 5-3.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-prop-2-enyl-4,5-dihydro-1H-imidazol-3-ium chloride?
The IUPAC name of 3-prop-2-enyl-4,5-dihydro-1H-imidazol-3-ium chloride (CID 67183895) is 3-prop-2-enyl-4,5-dihydro-1H-imidazol-3-ium chloride.
What is the SMILES notation for 3-prop-2-enyl-4,5-dihydro-1H-imidazol-3-ium chloride?
The canonical SMILES for 3-prop-2-enyl-4,5-dihydro-1H-imidazol-3-ium chloride is C=CC[N+]1=CNCC1.[Cl-].
What is the InChIKey of 3-prop-2-enyl-4,5-dihydro-1H-imidazol-3-ium chloride?
The InChIKey is RCMGGENIRFSWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2.ClH/c1-2-4-8-5-3-7-6-8;/h2,6H,1,3-5H2;1H.
What are the key properties of 3-prop-2-enyl-4,5-dihydro-1H-imidazol-3-ium chloride?
3-prop-2-enyl-4,5-dihydro-1H-imidazol-3-ium chloride has a molecular weight of 146.62 g/mol, XLogP of -3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-enyl-4,5-dihydro-1H-imidazol-3-ium chloride is sourced from PubChem (CID 67183895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).