1-oxido-4-prop-2-enylazetidin-1-ium-2-one

C6H9NO2 — CID 88721664

IUPAC1-oxido-4-prop-2-enylazetidin-1-ium-2-one
SMILESC=CCC1CC(=O)[NH+]1[O-]
InChIInChI=1S/C6H9NO2/c1-2-3-5-4-6(8)7(5)9/h2,5,7H,1,3-4H2
InChIKeyWCLBLKDQPLQHGW-UHFFFAOYSA-N
MW127.14 g/mol
LogP-0.76
Rot. Bonds2

About 1-oxido-4-prop-2-enylazetidin-1-ium-2-one

1-oxido-4-prop-2-enylazetidin-1-ium-2-one (PubChem CID 88721664) has the molecular formula C6H9NO2 and a molecular weight of 127.14 g/mol. Its IUPAC name is 1-oxido-4-prop-2-enylazetidin-1-ium-2-one.

Molecular Properties

Compound Name1-oxido-4-prop-2-enylazetidin-1-ium-2-one
PubChem CID88721664
Molecular FormulaC6H9NO2
Molecular Weight127.14 g/mol
Exact Mass127.06
IUPAC Name1-oxido-4-prop-2-enylazetidin-1-ium-2-one
SMILESC=CCC1CC(=O)[NH+]1[O-]
InChIInChI=1S/C6H9NO2/c1-2-3-5-4-6(8)7(5)9/h2,5,7H,1,3-4H2
InChIKeyWCLBLKDQPLQHGW-UHFFFAOYSA-N
XLogP-0.76
TPSA44.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.14
LogP ≤ 5-0.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-oxido-4-prop-2-enylazetidin-1-ium-2-one?
The IUPAC name of 1-oxido-4-prop-2-enylazetidin-1-ium-2-one (CID 88721664) is 1-oxido-4-prop-2-enylazetidin-1-ium-2-one.
What is the SMILES notation for 1-oxido-4-prop-2-enylazetidin-1-ium-2-one?
The canonical SMILES for 1-oxido-4-prop-2-enylazetidin-1-ium-2-one is C=CCC1CC(=O)[NH+]1[O-].
What is the InChIKey of 1-oxido-4-prop-2-enylazetidin-1-ium-2-one?
The InChIKey is WCLBLKDQPLQHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO2/c1-2-3-5-4-6(8)7(5)9/h2,5,7H,1,3-4H2.
What are the key properties of 1-oxido-4-prop-2-enylazetidin-1-ium-2-one?
1-oxido-4-prop-2-enylazetidin-1-ium-2-one has a molecular weight of 127.14 g/mol, XLogP of -0.76, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxido-4-prop-2-enylazetidin-1-ium-2-one is sourced from PubChem (CID 88721664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).