4-(2-acetyl-3-oxobut-1-enyl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate

C15H14N2O4 — CID 177393926

IUPAC4-(2-acetyl-3-oxobut-1-enyl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate
SMILESCC(=O)C(=Cc1c([O-])on[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
InChIKeyOXCWXJSKOJZCBK-UHFFFAOYSA-N
MW286.29 g/mol
LogP0.89
Rot. Bonds4

About 4-(2-acetyl-3-oxobut-1-enyl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate

4-(2-acetyl-3-oxobut-1-enyl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate (PubChem CID 177393926) has the molecular formula C15H14N2O4 and a molecular weight of 286.29 g/mol. Its IUPAC name is 4-(2-acetyl-3-oxobut-1-enyl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name4-(2-acetyl-3-oxobut-1-enyl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate
PubChem CID177393926
Molecular FormulaC15H14N2O4
Molecular Weight286.29 g/mol
Exact Mass286.10
IUPAC Name4-(2-acetyl-3-oxobut-1-enyl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate
SMILESCC(=O)C(=Cc1c([O-])on[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
InChIKeyOXCWXJSKOJZCBK-UHFFFAOYSA-N
XLogP0.89
TPSA87.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-(2-acetyl-3-oxobut-1-enyl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate?
The IUPAC name of 4-(2-acetyl-3-oxobut-1-enyl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate (CID 177393926) is 4-(2-acetyl-3-oxobut-1-enyl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate.
What is the SMILES notation for 4-(2-acetyl-3-oxobut-1-enyl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate?
The canonical SMILES for 4-(2-acetyl-3-oxobut-1-enyl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate is CC(=O)C(=Cc1c([O-])on[n+]1-c1ccc(C)cc1)C(C)=O.
What is the InChIKey of 4-(2-acetyl-3-oxobut-1-enyl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate?
The InChIKey is OXCWXJSKOJZCBK-UHFFFAOYSA-N. 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.
What are the key properties of 4-(2-acetyl-3-oxobut-1-enyl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate?
4-(2-acetyl-3-oxobut-1-enyl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate has a molecular weight of 286.29 g/mol, XLogP of 0.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-acetyl-3-oxobut-1-enyl)-3-(4-methylphenyl)oxadiazol-3-ium-5-olate is sourced from PubChem (CID 177393926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).