3-[[3-(4-methylphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methylidene]pentane-2,4-dione

C15H15N2O4+ — CID 177393927

IUPAC3-[[3-(4-methylphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methylidene]pentane-2,4-dione
SMILESCC(=O)C(=Cc1c(=O)o[nH][n+]1-c1ccc(C)cc1)C(C)=O
InChIInChI=1S/C15H14N2O4/c1-9-4-6-12(7-5-9)17-14(15(20)21-16-17)8-13(10(2)18)11(3)19/h4-8H,1-3H3/p+1
InChIKeyOXCWXJSKOJZCBK-UHFFFAOYSA-O
MW287.30 g/mol
LogP1.11
Rot. Bonds4

About 3-[[3-(4-methylphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methylidene]pentane-2,4-dione

3-[[3-(4-methylphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methylidene]pentane-2,4-dione (PubChem CID 177393927) has the molecular formula C15H15N2O4+ and a molecular weight of 287.30 g/mol. Its IUPAC name is 3-[[3-(4-methylphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methylidene]pentane-2,4-dione.

Molecular Properties

Compound Name3-[[3-(4-methylphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methylidene]pentane-2,4-dione
PubChem CID177393927
Molecular FormulaC15H15N2O4+
Molecular Weight287.30 g/mol
Exact Mass287.10
IUPAC Name3-[[3-(4-methylphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methylidene]pentane-2,4-dione
SMILESCC(=O)C(=Cc1c(=O)o[nH][n+]1-c1ccc(C)cc1)C(C)=O
InChIInChI=1S/C15H14N2O4/c1-9-4-6-12(7-5-9)17-14(15(20)21-16-17)8-13(10(2)18)11(3)19/h4-8H,1-3H3/p+1
InChIKeyOXCWXJSKOJZCBK-UHFFFAOYSA-O
XLogP1.11
TPSA84.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.30
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', '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-[[3-(4-methylphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methylidene]pentane-2,4-dione?
The IUPAC name of 3-[[3-(4-methylphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methylidene]pentane-2,4-dione (CID 177393927) is 3-[[3-(4-methylphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methylidene]pentane-2,4-dione.
What is the SMILES notation for 3-[[3-(4-methylphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methylidene]pentane-2,4-dione?
The canonical SMILES for 3-[[3-(4-methylphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methylidene]pentane-2,4-dione is CC(=O)C(=Cc1c(=O)o[nH][n+]1-c1ccc(C)cc1)C(C)=O.
What is the InChIKey of 3-[[3-(4-methylphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methylidene]pentane-2,4-dione?
The InChIKey is OXCWXJSKOJZCBK-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H14N2O4/c1-9-4-6-12(7-5-9)17-14(15(20)21-16-17)8-13(10(2)18)11(3)19/h4-8H,1-3H3/p+1.
What are the key properties of 3-[[3-(4-methylphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methylidene]pentane-2,4-dione?
3-[[3-(4-methylphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methylidene]pentane-2,4-dione has a molecular weight of 287.30 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4-methylphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methylidene]pentane-2,4-dione is sourced from PubChem (CID 177393927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).