4-[(E)-(3-methyl-5-oxooxadiazol-3-ium-4-ylidene)methyl]-2-phenyl-1,3-oxazol-5-olate

C13H9N3O4 — CID 53277529

IUPAC4-[(E)-(3-methyl-5-oxooxadiazol-3-ium-4-ylidene)methyl]-2-phenyl-1,3-oxazol-5-olate
SMILESC[N+]1=NOC(=O)/C1=C\c1nc(-c2ccccc2)oc1[O-]
InChIInChI=1S/C13H9N3O4/c1-16-10(13(18)20-15-16)7-9-12(17)19-11(14-9)8-5-3-2-4-6-8/h2-7H,1H3
InChIKeyUXUKPPJZRRBCHD-UHFFFAOYSA-N
MW271.23 g/mol
LogP1.32
Rot. Bonds2

About 4-[(E)-(3-methyl-5-oxooxadiazol-3-ium-4-ylidene)methyl]-2-phenyl-1,3-oxazol-5-olate

4-[(E)-(3-methyl-5-oxooxadiazol-3-ium-4-ylidene)methyl]-2-phenyl-1,3-oxazol-5-olate (PubChem CID 53277529) has the molecular formula C13H9N3O4 and a molecular weight of 271.23 g/mol. Its IUPAC name is 4-[(E)-(3-methyl-5-oxooxadiazol-3-ium-4-ylidene)methyl]-2-phenyl-1,3-oxazol-5-olate.

Molecular Properties

Compound Name4-[(E)-(3-methyl-5-oxooxadiazol-3-ium-4-ylidene)methyl]-2-phenyl-1,3-oxazol-5-olate
PubChem CID53277529
Molecular FormulaC13H9N3O4
Molecular Weight271.23 g/mol
Exact Mass271.06
IUPAC Name4-[(E)-(3-methyl-5-oxooxadiazol-3-ium-4-ylidene)methyl]-2-phenyl-1,3-oxazol-5-olate
SMILESC[N+]1=NOC(=O)/C1=C\c1nc(-c2ccccc2)oc1[O-]
InChIInChI=1S/C13H9N3O4/c1-16-10(13(18)20-15-16)7-9-12(17)19-11(14-9)8-5-3-2-4-6-8/h2-7H,1H3
InChIKeyUXUKPPJZRRBCHD-UHFFFAOYSA-N
XLogP1.32
TPSA90.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.23
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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-[(E)-(3-methyl-5-oxooxadiazol-3-ium-4-ylidene)methyl]-2-phenyl-1,3-oxazol-5-olate?
The IUPAC name of 4-[(E)-(3-methyl-5-oxooxadiazol-3-ium-4-ylidene)methyl]-2-phenyl-1,3-oxazol-5-olate (CID 53277529) is 4-[(E)-(3-methyl-5-oxooxadiazol-3-ium-4-ylidene)methyl]-2-phenyl-1,3-oxazol-5-olate.
What is the SMILES notation for 4-[(E)-(3-methyl-5-oxooxadiazol-3-ium-4-ylidene)methyl]-2-phenyl-1,3-oxazol-5-olate?
The canonical SMILES for 4-[(E)-(3-methyl-5-oxooxadiazol-3-ium-4-ylidene)methyl]-2-phenyl-1,3-oxazol-5-olate is C[N+]1=NOC(=O)/C1=C\c1nc(-c2ccccc2)oc1[O-].
What is the InChIKey of 4-[(E)-(3-methyl-5-oxooxadiazol-3-ium-4-ylidene)methyl]-2-phenyl-1,3-oxazol-5-olate?
The InChIKey is UXUKPPJZRRBCHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O4/c1-16-10(13(18)20-15-16)7-9-12(17)19-11(14-9)8-5-3-2-4-6-8/h2-7H,1H3.
What are the key properties of 4-[(E)-(3-methyl-5-oxooxadiazol-3-ium-4-ylidene)methyl]-2-phenyl-1,3-oxazol-5-olate?
4-[(E)-(3-methyl-5-oxooxadiazol-3-ium-4-ylidene)methyl]-2-phenyl-1,3-oxazol-5-olate has a molecular weight of 271.23 g/mol, XLogP of 1.32, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(3-methyl-5-oxooxadiazol-3-ium-4-ylidene)methyl]-2-phenyl-1,3-oxazol-5-olate is sourced from PubChem (CID 53277529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).