1-prop-2-enylideneaziridin-1-ium

C5H8N+ — CID 134940569

IUPAC1-prop-2-enylideneaziridin-1-ium
SMILESC=CC=[N+]1CC1
InChIInChI=1S/C5H8N/c1-2-3-6-4-5-6/h2-3H,1,4-5H2/q+1
InChIKeyNCDKNTOVTXWMSM-UHFFFAOYSA-N
MW82.13 g/mol
LogP0.27
Rot. Bonds1

About 1-prop-2-enylideneaziridin-1-ium

1-prop-2-enylideneaziridin-1-ium (PubChem CID 134940569) has the molecular formula C5H8N+ and a molecular weight of 82.13 g/mol. Its IUPAC name is 1-prop-2-enylideneaziridin-1-ium.

Molecular Properties

Compound Name1-prop-2-enylideneaziridin-1-ium
PubChem CID134940569
Molecular FormulaC5H8N+
Molecular Weight82.13 g/mol
Exact Mass82.07
IUPAC Name1-prop-2-enylideneaziridin-1-ium
SMILESC=CC=[N+]1CC1
InChIInChI=1S/C5H8N/c1-2-3-6-4-5-6/h2-3H,1,4-5H2/q+1
InChIKeyNCDKNTOVTXWMSM-UHFFFAOYSA-N
XLogP0.27
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50082.13
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-prop-2-enylideneaziridin-1-ium?
The IUPAC name of 1-prop-2-enylideneaziridin-1-ium (CID 134940569) is 1-prop-2-enylideneaziridin-1-ium.
What is the SMILES notation for 1-prop-2-enylideneaziridin-1-ium?
The canonical SMILES for 1-prop-2-enylideneaziridin-1-ium is C=CC=[N+]1CC1.
What is the InChIKey of 1-prop-2-enylideneaziridin-1-ium?
The InChIKey is NCDKNTOVTXWMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N/c1-2-3-6-4-5-6/h2-3H,1,4-5H2/q+1.
What are the key properties of 1-prop-2-enylideneaziridin-1-ium?
1-prop-2-enylideneaziridin-1-ium has a molecular weight of 82.13 g/mol, XLogP of 0.27, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-enylideneaziridin-1-ium is sourced from PubChem (CID 134940569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).