1-prop-2-enyl-1H-imidazol-1-ium bromide

C6H9BrN2 — CID 66749021

IUPAC1-prop-2-enyl-1H-imidazol-1-ium bromide
SMILESC=CC[NH+]1C=CN=C1.[Br-]
InChIInChI=1S/C6H8N2.BrH/c1-2-4-8-5-3-7-6-8;/h2-3,5-6H,1,4H2;1H
InChIKeyPYULOROAXWQVGG-UHFFFAOYSA-N
MW189.06 g/mol
LogP-3.43
Rot. Bonds2

About 1-prop-2-enyl-1H-imidazol-1-ium bromide

1-prop-2-enyl-1H-imidazol-1-ium bromide (PubChem CID 66749021) has the molecular formula C6H9BrN2 and a molecular weight of 189.06 g/mol. Its IUPAC name is 1-prop-2-enyl-1H-imidazol-1-ium bromide.

Molecular Properties

Compound Name1-prop-2-enyl-1H-imidazol-1-ium bromide
PubChem CID66749021
Molecular FormulaC6H9BrN2
Molecular Weight189.06 g/mol
Exact Mass187.99
IUPAC Name1-prop-2-enyl-1H-imidazol-1-ium bromide
SMILESC=CC[NH+]1C=CN=C1.[Br-]
InChIInChI=1S/C6H8N2.BrH/c1-2-4-8-5-3-7-6-8;/h2-3,5-6H,1,4H2;1H
InChIKeyPYULOROAXWQVGG-UHFFFAOYSA-N
XLogP-3.43
TPSA16.80 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.06
LogP ≤ 5-3.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-prop-2-enyl-1H-imidazol-1-ium bromide?
The IUPAC name of 1-prop-2-enyl-1H-imidazol-1-ium bromide (CID 66749021) is 1-prop-2-enyl-1H-imidazol-1-ium bromide.
What is the SMILES notation for 1-prop-2-enyl-1H-imidazol-1-ium bromide?
The canonical SMILES for 1-prop-2-enyl-1H-imidazol-1-ium bromide is C=CC[NH+]1C=CN=C1.[Br-].
What is the InChIKey of 1-prop-2-enyl-1H-imidazol-1-ium bromide?
The InChIKey is PYULOROAXWQVGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2.BrH/c1-2-4-8-5-3-7-6-8;/h2-3,5-6H,1,4H2;1H.
What are the key properties of 1-prop-2-enyl-1H-imidazol-1-ium bromide?
1-prop-2-enyl-1H-imidazol-1-ium bromide has a molecular weight of 189.06 g/mol, XLogP of -3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-enyl-1H-imidazol-1-ium bromide is sourced from PubChem (CID 66749021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).