(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 1-oxidopyridin-1-ium-2-carboxylate

C15H11N3O4 — CID 7803294

IUPAC(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 1-oxidopyridin-1-ium-2-carboxylate
SMILESO=C(OCc1nc(-c2ccccc2)no1)c1cccc[n+]1[O-]
InChIInChI=1S/C15H11N3O4/c19-15(12-8-4-5-9-18(12)20)21-10-13-16-14(17-22-13)11-6-2-1-3-7-11/h1-9H,10H2
InChIKeyDHLKNOCERGGPMS-UHFFFAOYSA-N
MW297.27 g/mol
LogP1.73
Rot. Bonds4

About (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 1-oxidopyridin-1-ium-2-carboxylate

(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 1-oxidopyridin-1-ium-2-carboxylate (PubChem CID 7803294) has the molecular formula C15H11N3O4 and a molecular weight of 297.27 g/mol. Its IUPAC name is (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 1-oxidopyridin-1-ium-2-carboxylate.

Molecular Properties

Compound Name(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 1-oxidopyridin-1-ium-2-carboxylate
PubChem CID7803294
Molecular FormulaC15H11N3O4
Molecular Weight297.27 g/mol
Exact Mass297.07
IUPAC Name(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 1-oxidopyridin-1-ium-2-carboxylate
SMILESO=C(OCc1nc(-c2ccccc2)no1)c1cccc[n+]1[O-]
InChIInChI=1S/C15H11N3O4/c19-15(12-8-4-5-9-18(12)20)21-10-13-16-14(17-22-13)11-6-2-1-3-7-11/h1-9H,10H2
InChIKeyDHLKNOCERGGPMS-UHFFFAOYSA-N
XLogP1.73
TPSA92.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3-phenyl-1,2,4-oxadiazol-5-yl)methyl furan-3-carboxylate
CID 26985153
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3,4-dichlorobenzoate
CID 7864870
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetate
CID 35533186
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 5-acetylthiophene-2-carboxylate
CID 18100127
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-chloro-4-fluorobenzoate
CID 8764401
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-ethoxybenzoate
CID 8607847
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-ethylsulfonylbenzoate
CID 8857809
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3,4,5-trichloropyridine-2-carboxylate
CID 7649299
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 4-chloro-1H-pyrrole-2-carboxylate
CID 18100157
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-chloroquinoline-4-carboxylate
CID 9009995
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 9478384
2-(3-phenyl-1,2,4-oxadiazol-5-yl)acetic acid
CID 7017713

Frequently Asked Questions

What is the IUPAC name of (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 1-oxidopyridin-1-ium-2-carboxylate?
The IUPAC name of (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 1-oxidopyridin-1-ium-2-carboxylate (CID 7803294) is (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 1-oxidopyridin-1-ium-2-carboxylate.
What is the SMILES notation for (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 1-oxidopyridin-1-ium-2-carboxylate?
The canonical SMILES for (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 1-oxidopyridin-1-ium-2-carboxylate is O=C(OCc1nc(-c2ccccc2)no1)c1cccc[n+]1[O-].
What is the InChIKey of (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 1-oxidopyridin-1-ium-2-carboxylate?
The InChIKey is DHLKNOCERGGPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O4/c19-15(12-8-4-5-9-18(12)20)21-10-13-16-14(17-22-13)11-6-2-1-3-7-11/h1-9H,10H2.
What are the key properties of (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 1-oxidopyridin-1-ium-2-carboxylate?
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 1-oxidopyridin-1-ium-2-carboxylate has a molecular weight of 297.27 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 1-oxidopyridin-1-ium-2-carboxylate is sourced from PubChem (CID 7803294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).