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

C6H11N2+ — CID 23041812

IUPAC3-prop-2-enyl-4,5-dihydro-1H-imidazol-3-ium
SMILESC=CC[N+]1=CNCC1
InChIInChI=1S/C6H10N2/c1-2-4-8-5-3-7-6-8/h2,6H,1,3-5H2/p+1
InChIKeyOOSLOQRYRQBSTJ-UHFFFAOYSA-O
MW111.17 g/mol
LogP-0.18
Rot. Bonds2

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

3-prop-2-enyl-4,5-dihydro-1H-imidazol-3-ium (PubChem CID 23041812) has the molecular formula C6H11N2+ and a molecular weight of 111.17 g/mol. Its IUPAC name is 3-prop-2-enyl-4,5-dihydro-1H-imidazol-3-ium.

Molecular Properties

Compound Name3-prop-2-enyl-4,5-dihydro-1H-imidazol-3-ium
PubChem CID23041812
Molecular FormulaC6H11N2+
Molecular Weight111.17 g/mol
Exact Mass111.09
IUPAC Name3-prop-2-enyl-4,5-dihydro-1H-imidazol-3-ium
SMILESC=CC[N+]1=CNCC1
InChIInChI=1S/C6H10N2/c1-2-4-8-5-3-7-6-8/h2,6H,1,3-5H2/p+1
InChIKeyOOSLOQRYRQBSTJ-UHFFFAOYSA-O
XLogP-0.18
TPSA15.04 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.17
LogP ≤ 5-0.18
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?
The IUPAC name of 3-prop-2-enyl-4,5-dihydro-1H-imidazol-3-ium (CID 23041812) is 3-prop-2-enyl-4,5-dihydro-1H-imidazol-3-ium.
What is the SMILES notation for 3-prop-2-enyl-4,5-dihydro-1H-imidazol-3-ium?
The canonical SMILES for 3-prop-2-enyl-4,5-dihydro-1H-imidazol-3-ium is C=CC[N+]1=CNCC1.
What is the InChIKey of 3-prop-2-enyl-4,5-dihydro-1H-imidazol-3-ium?
The InChIKey is OOSLOQRYRQBSTJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H10N2/c1-2-4-8-5-3-7-6-8/h2,6H,1,3-5H2/p+1.
What are the key properties of 3-prop-2-enyl-4,5-dihydro-1H-imidazol-3-ium?
3-prop-2-enyl-4,5-dihydro-1H-imidazol-3-ium has a molecular weight of 111.17 g/mol, XLogP of -0.18, 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 is sourced from PubChem (CID 23041812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).