1-(5-oxido-4-pentanoyl-1,2,5-oxadiazol-5-ium-3-yl)pentan-1-one

C12H18N2O4 — CID 15192479

IUPAC1-(5-oxido-4-pentanoyl-1,2,5-oxadiazol-5-ium-3-yl)pentan-1-one
SMILESCCCCC(=O)c1no[n+]([O-])c1C(=O)CCCC
InChIInChI=1S/C12H18N2O4/c1-3-5-7-9(15)11-12(14(17)18-13-11)10(16)8-6-4-2/h3-8H2,1-2H3
InChIKeyXLGAGKDJMFQHNF-UHFFFAOYSA-N
MW254.29 g/mol
LogP2.05
Rot. Bonds8

About 1-(5-oxido-4-pentanoyl-1,2,5-oxadiazol-5-ium-3-yl)pentan-1-one

1-(5-oxido-4-pentanoyl-1,2,5-oxadiazol-5-ium-3-yl)pentan-1-one (PubChem CID 15192479) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 1-(5-oxido-4-pentanoyl-1,2,5-oxadiazol-5-ium-3-yl)pentan-1-one.

Molecular Properties

Compound Name1-(5-oxido-4-pentanoyl-1,2,5-oxadiazol-5-ium-3-yl)pentan-1-one
PubChem CID15192479
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name1-(5-oxido-4-pentanoyl-1,2,5-oxadiazol-5-ium-3-yl)pentan-1-one
SMILESCCCCC(=O)c1no[n+]([O-])c1C(=O)CCCC
InChIInChI=1S/C12H18N2O4/c1-3-5-7-9(15)11-12(14(17)18-13-11)10(16)8-6-4-2/h3-8H2,1-2H3
InChIKeyXLGAGKDJMFQHNF-UHFFFAOYSA-N
XLogP2.05
TPSA87.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}

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Related Compounds

barium(2+);bis(pentanoate)
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methylazanium;pentanoate
CID 87904000
1-(6-pentanoyl-2-pyridinyl)pentan-1-one
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methyl 4-amino-2-oxido-1,2,5-oxadiazol-2-ium-3-carboxylate
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1-(2,5-dimethyl-1-phenylimidazol-4-yl)heptan-1-one
CID 11996216
tris(pentanoate);rhodium(3+)
CID 51036063
azanium tris(pentanoate)
CID 21124108
azanium pentanethioate
CID 141017525
iodanium pentanoate
CID 87769963
gold(3+);tris(pentanoate)
CID 157094863

Frequently Asked Questions

What is the IUPAC name of 1-(5-oxido-4-pentanoyl-1,2,5-oxadiazol-5-ium-3-yl)pentan-1-one?
The IUPAC name of 1-(5-oxido-4-pentanoyl-1,2,5-oxadiazol-5-ium-3-yl)pentan-1-one (CID 15192479) is 1-(5-oxido-4-pentanoyl-1,2,5-oxadiazol-5-ium-3-yl)pentan-1-one.
What is the SMILES notation for 1-(5-oxido-4-pentanoyl-1,2,5-oxadiazol-5-ium-3-yl)pentan-1-one?
The canonical SMILES for 1-(5-oxido-4-pentanoyl-1,2,5-oxadiazol-5-ium-3-yl)pentan-1-one is CCCCC(=O)c1no[n+]([O-])c1C(=O)CCCC.
What is the InChIKey of 1-(5-oxido-4-pentanoyl-1,2,5-oxadiazol-5-ium-3-yl)pentan-1-one?
The InChIKey is XLGAGKDJMFQHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-3-5-7-9(15)11-12(14(17)18-13-11)10(16)8-6-4-2/h3-8H2,1-2H3.
What are the key properties of 1-(5-oxido-4-pentanoyl-1,2,5-oxadiazol-5-ium-3-yl)pentan-1-one?
1-(5-oxido-4-pentanoyl-1,2,5-oxadiazol-5-ium-3-yl)pentan-1-one has a molecular weight of 254.29 g/mol, XLogP of 2.05, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-oxido-4-pentanoyl-1,2,5-oxadiazol-5-ium-3-yl)pentan-1-one is sourced from PubChem (CID 15192479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).