1-oxo-2,4-diphenyldiazetidin-1-ium-3-one

C14H11N2O2+ — CID 21140200

IUPAC1-oxo-2,4-diphenyldiazetidin-1-ium-3-one
SMILESO=C1C(c2ccccc2)[N+](=O)N1c1ccccc1
InChIInChI=1S/C14H11N2O2/c17-14-13(11-7-3-1-4-8-11)16(18)15(14)12-9-5-2-6-10-12/h1-10,13H/q+1
InChIKeyFTZJHPCCPOSQII-UHFFFAOYSA-N
MW239.25 g/mol
LogP2.47
Rot. Bonds2

About 1-oxo-2,4-diphenyldiazetidin-1-ium-3-one

1-oxo-2,4-diphenyldiazetidin-1-ium-3-one (PubChem CID 21140200) has the molecular formula C14H11N2O2+ and a molecular weight of 239.25 g/mol. Its IUPAC name is 1-oxo-2,4-diphenyldiazetidin-1-ium-3-one.

Molecular Properties

Compound Name1-oxo-2,4-diphenyldiazetidin-1-ium-3-one
PubChem CID21140200
Molecular FormulaC14H11N2O2+
Molecular Weight239.25 g/mol
Exact Mass239.08
IUPAC Name1-oxo-2,4-diphenyldiazetidin-1-ium-3-one
SMILESO=C1C(c2ccccc2)[N+](=O)N1c1ccccc1
InChIInChI=1S/C14H11N2O2/c17-14-13(11-7-3-1-4-8-11)16(18)15(14)12-9-5-2-6-10-12/h1-10,13H/q+1
InChIKeyFTZJHPCCPOSQII-UHFFFAOYSA-N
XLogP2.47
TPSA40.39 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-oxo-2-phenylpyrazol-1-ium-3-one
CID 123792805
(3R,4S)-3-hydroxy-1,4-diphenylazetidin-2-one
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1-(3,3-dimethylcyclopentyl)-3-phenylpiperazine-2,5-dione
CID 114551374
(3aR,4S,7S,7aS)-2,4,7-triphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 100871293
3-hydroxy-5-phenyl-2-sulfanylideneimidazolidin-4-one
CID 88502336
1,2,4-triphenyl-5-sulfanylidenepyrazolidin-3-one
CID 3031315
(5S)-1,3,5-triphenylimidazolidine-2,4-dione
CID 154708380
3,4-diethyl-1-phenylpyrrolidine-2,5-dione
CID 20609571
4-amino-1,2-diphenylpyrazolidine-3,5-dione
CID 162789664
2-methyl-1,3,5-triphenyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 15019688
(4E)-4-benzylidene-1,3-diphenylazetidin-2-one
CID 50943990
3-ethyl-5-phenylimidazolidine-2,4-dione
CID 3292

Frequently Asked Questions

What is the IUPAC name of 1-oxo-2,4-diphenyldiazetidin-1-ium-3-one?
The IUPAC name of 1-oxo-2,4-diphenyldiazetidin-1-ium-3-one (CID 21140200) is 1-oxo-2,4-diphenyldiazetidin-1-ium-3-one.
What is the SMILES notation for 1-oxo-2,4-diphenyldiazetidin-1-ium-3-one?
The canonical SMILES for 1-oxo-2,4-diphenyldiazetidin-1-ium-3-one is O=C1C(c2ccccc2)[N+](=O)N1c1ccccc1.
What is the InChIKey of 1-oxo-2,4-diphenyldiazetidin-1-ium-3-one?
The InChIKey is FTZJHPCCPOSQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N2O2/c17-14-13(11-7-3-1-4-8-11)16(18)15(14)12-9-5-2-6-10-12/h1-10,13H/q+1.
What are the key properties of 1-oxo-2,4-diphenyldiazetidin-1-ium-3-one?
1-oxo-2,4-diphenyldiazetidin-1-ium-3-one has a molecular weight of 239.25 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-2,4-diphenyldiazetidin-1-ium-3-one is sourced from PubChem (CID 21140200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).