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

C8H11BrN2 — CID 87575978

IUPAC1-ethenyl-3-prop-2-enylimidazol-3-ium bromide
SMILESC=CC[n+]1ccn(C=C)c1.[Br-]
InChIInChI=1S/C8H11N2.BrH/c1-3-5-10-7-6-9(4-2)8-10;/h3-4,6-8H,1-2,5H2;1H/q+1;/p-1
InChIKeyZPMDZBOORVETFL-UHFFFAOYSA-M
MW215.09 g/mol
LogP-1.93
Rot. Bonds3

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

1-ethenyl-3-prop-2-enylimidazol-3-ium bromide (PubChem CID 87575978) has the molecular formula C8H11BrN2 and a molecular weight of 215.09 g/mol. Its IUPAC name is 1-ethenyl-3-prop-2-enylimidazol-3-ium bromide.

Molecular Properties

Compound Name1-ethenyl-3-prop-2-enylimidazol-3-ium bromide
PubChem CID87575978
Molecular FormulaC8H11BrN2
Molecular Weight215.09 g/mol
Exact Mass214.01
IUPAC Name1-ethenyl-3-prop-2-enylimidazol-3-ium bromide
SMILESC=CC[n+]1ccn(C=C)c1.[Br-]
InChIInChI=1S/C8H11N2.BrH/c1-3-5-10-7-6-9(4-2)8-10;/h3-4,6-8H,1-2,5H2;1H/q+1;/p-1
InChIKeyZPMDZBOORVETFL-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 ≤ 500215.09
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 bromide?
The IUPAC name of 1-ethenyl-3-prop-2-enylimidazol-3-ium bromide (CID 87575978) is 1-ethenyl-3-prop-2-enylimidazol-3-ium bromide.
What is the SMILES notation for 1-ethenyl-3-prop-2-enylimidazol-3-ium bromide?
The canonical SMILES for 1-ethenyl-3-prop-2-enylimidazol-3-ium bromide is C=CC[n+]1ccn(C=C)c1.[Br-].
What is the InChIKey of 1-ethenyl-3-prop-2-enylimidazol-3-ium bromide?
The InChIKey is ZPMDZBOORVETFL-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H11N2.BrH/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 bromide?
1-ethenyl-3-prop-2-enylimidazol-3-ium bromide has a molecular weight of 215.09 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 bromide is sourced from PubChem (CID 87575978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).