1-ethenyl-3-prop-2-enylimidazol-3-ium chloride

C8H11ClN2 — CID 87575063

IUPAC1-ethenyl-3-prop-2-enylimidazol-3-ium chloride
SMILESC=CC[n+]1ccn(C=C)c1.[Cl-]
InChIInChI=1S/C8H11N2.ClH/c1-3-5-10-7-6-9(4-2)8-10;/h3-4,6-8H,1-2,5H2;1H/q+1;/p-1
InChIKeyJPYCEKOMLYESGW-UHFFFAOYSA-M
MW170.64 g/mol
LogP-1.93
Rot. Bonds3

About 1-ethenyl-3-prop-2-enylimidazol-3-ium chloride

1-ethenyl-3-prop-2-enylimidazol-3-ium chloride (PubChem CID 87575063) has the molecular formula C8H11ClN2 and a molecular weight of 170.64 g/mol. Its IUPAC name is 1-ethenyl-3-prop-2-enylimidazol-3-ium chloride.

Molecular Properties

Compound Name1-ethenyl-3-prop-2-enylimidazol-3-ium chloride
PubChem CID87575063
Molecular FormulaC8H11ClN2
Molecular Weight170.64 g/mol
Exact Mass170.06
IUPAC Name1-ethenyl-3-prop-2-enylimidazol-3-ium chloride
SMILESC=CC[n+]1ccn(C=C)c1.[Cl-]
InChIInChI=1S/C8H11N2.ClH/c1-3-5-10-7-6-9(4-2)8-10;/h3-4,6-8H,1-2,5H2;1H/q+1;/p-1
InChIKeyJPYCEKOMLYESGW-UHFFFAOYSA-M
XLogP-1.93
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.64
LogP ≤ 5-1.93
H-Bond Donors ≤ 50
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 1-ethenyl-3-prop-2-enylimidazol-3-ium chloride?
The IUPAC name of 1-ethenyl-3-prop-2-enylimidazol-3-ium chloride (CID 87575063) is 1-ethenyl-3-prop-2-enylimidazol-3-ium chloride.
What is the SMILES notation for 1-ethenyl-3-prop-2-enylimidazol-3-ium chloride?
The canonical SMILES for 1-ethenyl-3-prop-2-enylimidazol-3-ium chloride is C=CC[n+]1ccn(C=C)c1.[Cl-].
What is the InChIKey of 1-ethenyl-3-prop-2-enylimidazol-3-ium chloride?
The InChIKey is JPYCEKOMLYESGW-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H11N2.ClH/c1-3-5-10-7-6-9(4-2)8-10;/h3-4,6-8H,1-2,5H2;1H/q+1;/p-1.
What are the key properties of 1-ethenyl-3-prop-2-enylimidazol-3-ium chloride?
1-ethenyl-3-prop-2-enylimidazol-3-ium chloride has a molecular weight of 170.64 g/mol, XLogP of -1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-3-prop-2-enylimidazol-3-ium chloride is sourced from PubChem (CID 87575063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).