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

C6H9N2+ — CID 23105049

IUPAC1-prop-2-enyl-1H-imidazol-1-ium
SMILESC=CC[NH+]1C=CN=C1
InChIInChI=1S/C6H8N2/c1-2-4-8-5-3-7-6-8/h2-3,5-6H,1,4H2/p+1
InChIKeyXLXCHZCQTCBUOX-UHFFFAOYSA-O
MW109.15 g/mol
LogP-0.43
Rot. Bonds2

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

1-prop-2-enyl-1H-imidazol-1-ium (PubChem CID 23105049) has the molecular formula C6H9N2+ and a molecular weight of 109.15 g/mol. Its IUPAC name is 1-prop-2-enyl-1H-imidazol-1-ium.

Molecular Properties

Compound Name1-prop-2-enyl-1H-imidazol-1-ium
PubChem CID23105049
Molecular FormulaC6H9N2+
Molecular Weight109.15 g/mol
Exact Mass109.08
IUPAC Name1-prop-2-enyl-1H-imidazol-1-ium
SMILESC=CC[NH+]1C=CN=C1
InChIInChI=1S/C6H8N2/c1-2-4-8-5-3-7-6-8/h2-3,5-6H,1,4H2/p+1
InChIKeyXLXCHZCQTCBUOX-UHFFFAOYSA-O
XLogP-0.43
TPSA16.80 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500109.15
LogP ≤ 5-0.43
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?
The IUPAC name of 1-prop-2-enyl-1H-imidazol-1-ium (CID 23105049) is 1-prop-2-enyl-1H-imidazol-1-ium.
What is the SMILES notation for 1-prop-2-enyl-1H-imidazol-1-ium?
The canonical SMILES for 1-prop-2-enyl-1H-imidazol-1-ium is C=CC[NH+]1C=CN=C1.
What is the InChIKey of 1-prop-2-enyl-1H-imidazol-1-ium?
The InChIKey is XLXCHZCQTCBUOX-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H8N2/c1-2-4-8-5-3-7-6-8/h2-3,5-6H,1,4H2/p+1.
What are the key properties of 1-prop-2-enyl-1H-imidazol-1-ium?
1-prop-2-enyl-1H-imidazol-1-ium has a molecular weight of 109.15 g/mol, XLogP of -0.43, 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 is sourced from PubChem (CID 23105049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).