3-methyl-5-oxo-N-phenyl-2H-oxadiazol-3-ium-4-carboxamide

C10H10N3O3+ — CID 53290324

IUPAC3-methyl-5-oxo-N-phenyl-2H-oxadiazol-3-ium-4-carboxamide
SMILESC[n+]1[nH]oc(=O)c1C(=O)Nc1ccccc1
InChIInChI=1S/C10H9N3O3/c1-13-8(10(15)16-12-13)9(14)11-7-5-3-2-4-6-7/h2-6H,1H3,(H-,11,12,14,15)/p+1
InChIKeyGELWLGNXKVHWBD-UHFFFAOYSA-O
MW220.21 g/mol
LogP0.04
Rot. Bonds2

About 3-methyl-5-oxo-N-phenyl-2H-oxadiazol-3-ium-4-carboxamide

3-methyl-5-oxo-N-phenyl-2H-oxadiazol-3-ium-4-carboxamide (PubChem CID 53290324) has the molecular formula C10H10N3O3+ and a molecular weight of 220.21 g/mol. Its IUPAC name is 3-methyl-5-oxo-N-phenyl-2H-oxadiazol-3-ium-4-carboxamide.

Molecular Properties

Compound Name3-methyl-5-oxo-N-phenyl-2H-oxadiazol-3-ium-4-carboxamide
PubChem CID53290324
Molecular FormulaC10H10N3O3+
Molecular Weight220.21 g/mol
Exact Mass220.07
IUPAC Name3-methyl-5-oxo-N-phenyl-2H-oxadiazol-3-ium-4-carboxamide
SMILESC[n+]1[nH]oc(=O)c1C(=O)Nc1ccccc1
InChIInChI=1S/C10H9N3O3/c1-13-8(10(15)16-12-13)9(14)11-7-5-3-2-4-6-7/h2-6H,1H3,(H-,11,12,14,15)/p+1
InChIKeyGELWLGNXKVHWBD-UHFFFAOYSA-O
XLogP0.04
TPSA78.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.21
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methoxyphenyl)-3-methyl-5-oxo-2H-oxadiazol-3-ium-4-carboxamide
CID 53290366
N-(2,3-dichlorophenyl)-3-methyl-5-oxo-2H-oxadiazol-3-ium-4-carboxamide
CID 53290629
1-benzyl-1-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]-3-phenylthiourea
CID 53277624
2-methyl-5-oxo-N,3-diphenyl-1,2-oxazole-4-carboxamide
CID 110681206
N-phenyl-4-[(E)-3-[4-(phenylcarbamoyl)phenyl]but-2-en-2-yl]benzamide
CID 118602038
4-[2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanoylamino]benzamide
CID 53292820
ethane;N-phenyl-4-phenyldiazenylbenzamide
CID 159586308
3-methyl-N-phenylnaphthalene-2-carboxamide
CID 90742280
ethane;N-phenylcarbamoyl chloride
CID 91362970
2,3,4,5,6-pentamethyl-N-phenylbenzamide
CID 60629319
cobalt;N-phenylacetamide
CID 158689050
5-acetyl-2,4-dihydroxy-6-oxo-N-phenylpyran-3-carboxamide
CID 136610051

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-oxo-N-phenyl-2H-oxadiazol-3-ium-4-carboxamide?
The IUPAC name of 3-methyl-5-oxo-N-phenyl-2H-oxadiazol-3-ium-4-carboxamide (CID 53290324) is 3-methyl-5-oxo-N-phenyl-2H-oxadiazol-3-ium-4-carboxamide.
What is the SMILES notation for 3-methyl-5-oxo-N-phenyl-2H-oxadiazol-3-ium-4-carboxamide?
The canonical SMILES for 3-methyl-5-oxo-N-phenyl-2H-oxadiazol-3-ium-4-carboxamide is C[n+]1[nH]oc(=O)c1C(=O)Nc1ccccc1.
What is the InChIKey of 3-methyl-5-oxo-N-phenyl-2H-oxadiazol-3-ium-4-carboxamide?
The InChIKey is GELWLGNXKVHWBD-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H9N3O3/c1-13-8(10(15)16-12-13)9(14)11-7-5-3-2-4-6-7/h2-6H,1H3,(H-,11,12,14,15)/p+1.
What are the key properties of 3-methyl-5-oxo-N-phenyl-2H-oxadiazol-3-ium-4-carboxamide?
3-methyl-5-oxo-N-phenyl-2H-oxadiazol-3-ium-4-carboxamide has a molecular weight of 220.21 g/mol, XLogP of 0.04, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-oxo-N-phenyl-2H-oxadiazol-3-ium-4-carboxamide is sourced from PubChem (CID 53290324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).