2-oxido-4-phenyl-N-(pyridin-3-ylmethyl)-1,2,5-oxadiazol-2-ium-3-carboxamide

C15H12N4O3 — CID 10266552

IUPAC2-oxido-4-phenyl-N-(pyridin-3-ylmethyl)-1,2,5-oxadiazol-2-ium-3-carboxamide
SMILESO=C(NCc1cccnc1)c1c(-c2ccccc2)no[n+]1[O-]
InChIInChI=1S/C15H12N4O3/c20-15(17-10-11-5-4-8-16-9-11)14-13(18-22-19(14)21)12-6-2-1-3-7-12/h1-9H,10H2,(H,17,20)
InChIKeyWMVJKLCNTNUXFC-UHFFFAOYSA-N
MW296.29 g/mol
LogP1.30
Rot. Bonds4

About 2-oxido-4-phenyl-N-(pyridin-3-ylmethyl)-1,2,5-oxadiazol-2-ium-3-carboxamide

2-oxido-4-phenyl-N-(pyridin-3-ylmethyl)-1,2,5-oxadiazol-2-ium-3-carboxamide (PubChem CID 10266552) has the molecular formula C15H12N4O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is 2-oxido-4-phenyl-N-(pyridin-3-ylmethyl)-1,2,5-oxadiazol-2-ium-3-carboxamide.

Molecular Properties

Compound Name2-oxido-4-phenyl-N-(pyridin-3-ylmethyl)-1,2,5-oxadiazol-2-ium-3-carboxamide
PubChem CID10266552
Molecular FormulaC15H12N4O3
Molecular Weight296.29 g/mol
Exact Mass296.09
IUPAC Name2-oxido-4-phenyl-N-(pyridin-3-ylmethyl)-1,2,5-oxadiazol-2-ium-3-carboxamide
SMILESO=C(NCc1cccnc1)c1c(-c2ccccc2)no[n+]1[O-]
InChIInChI=1S/C15H12N4O3/c20-15(17-10-11-5-4-8-16-9-11)14-13(18-22-19(14)21)12-6-2-1-3-7-12/h1-9H,10H2,(H,17,20)
InChIKeyWMVJKLCNTNUXFC-UHFFFAOYSA-N
XLogP1.30
TPSA94.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-carboxamide
CID 19933164
2-phenyl-N-(pyridin-3-ylmethyl)-1,3-oxazole-5-carboxamide
CID 110681421
2-(4-phenylphenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 801778
5-phenyl-N-(pyridin-3-ylmethyl)-1,3,4-oxadiazole-2-carboxamide
CID 22431716
2-phenyl-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
CID 166211099
5-methyl-2-phenyl-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
CID 17441319
3-(4-methylphenyl)-N-(pyridin-3-ylmethyl)cinnoline-4-carboxamide
CID 46287897
N-(pyridin-3-ylmethyl)carbamate
CID 19082872
N-(pyridin-3-ylmethyl)-2-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]benzamide
CID 1279662
6-(pyridin-3-ylmethylcarbamoyl)pyridine-2-carboxylic acid
CID 43558442
N-benzylpyridine-3-carboxamide chloride
CID 21204170
N-(pyridin-3-ylmethyl)pyridine-3-carboxamide;hydrochloride
CID 110755498

Frequently Asked Questions

What is the IUPAC name of 2-oxido-4-phenyl-N-(pyridin-3-ylmethyl)-1,2,5-oxadiazol-2-ium-3-carboxamide?
The IUPAC name of 2-oxido-4-phenyl-N-(pyridin-3-ylmethyl)-1,2,5-oxadiazol-2-ium-3-carboxamide (CID 10266552) is 2-oxido-4-phenyl-N-(pyridin-3-ylmethyl)-1,2,5-oxadiazol-2-ium-3-carboxamide.
What is the SMILES notation for 2-oxido-4-phenyl-N-(pyridin-3-ylmethyl)-1,2,5-oxadiazol-2-ium-3-carboxamide?
The canonical SMILES for 2-oxido-4-phenyl-N-(pyridin-3-ylmethyl)-1,2,5-oxadiazol-2-ium-3-carboxamide is O=C(NCc1cccnc1)c1c(-c2ccccc2)no[n+]1[O-].
What is the InChIKey of 2-oxido-4-phenyl-N-(pyridin-3-ylmethyl)-1,2,5-oxadiazol-2-ium-3-carboxamide?
The InChIKey is WMVJKLCNTNUXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O3/c20-15(17-10-11-5-4-8-16-9-11)14-13(18-22-19(14)21)12-6-2-1-3-7-12/h1-9H,10H2,(H,17,20).
What are the key properties of 2-oxido-4-phenyl-N-(pyridin-3-ylmethyl)-1,2,5-oxadiazol-2-ium-3-carboxamide?
2-oxido-4-phenyl-N-(pyridin-3-ylmethyl)-1,2,5-oxadiazol-2-ium-3-carboxamide has a molecular weight of 296.29 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxido-4-phenyl-N-(pyridin-3-ylmethyl)-1,2,5-oxadiazol-2-ium-3-carboxamide is sourced from PubChem (CID 10266552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).