N-methyl-2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-carboxamide

C10H9N3O3 — CID 19933164

IUPACN-methyl-2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-carboxamide
SMILESCNC(=O)c1c(-c2ccccc2)no[n+]1[O-]
InChIInChI=1S/C10H9N3O3/c1-11-10(14)9-8(12-16-13(9)15)7-5-3-2-4-6-7/h2-6H,1H3,(H,11,14)
InChIKeyNLSSTWFRKYLPPW-UHFFFAOYSA-N
MW219.20 g/mol
LogP0.33
Rot. Bonds2

About N-methyl-2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-carboxamide

N-methyl-2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-carboxamide (PubChem CID 19933164) has the molecular formula C10H9N3O3 and a molecular weight of 219.20 g/mol. Its IUPAC name is N-methyl-2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-carboxamide.

Molecular Properties

Compound NameN-methyl-2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-carboxamide
PubChem CID19933164
Molecular FormulaC10H9N3O3
Molecular Weight219.20 g/mol
Exact Mass219.06
IUPAC NameN-methyl-2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-carboxamide
SMILESCNC(=O)c1c(-c2ccccc2)no[n+]1[O-]
InChIInChI=1S/C10H9N3O3/c1-11-10(14)9-8(12-16-13(9)15)7-5-3-2-4-6-7/h2-6H,1H3,(H,11,14)
InChIKeyNLSSTWFRKYLPPW-UHFFFAOYSA-N
XLogP0.33
TPSA82.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.20
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-carboxamide?
The IUPAC name of N-methyl-2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-carboxamide (CID 19933164) is N-methyl-2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-carboxamide.
What is the SMILES notation for N-methyl-2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-carboxamide?
The canonical SMILES for N-methyl-2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-carboxamide is CNC(=O)c1c(-c2ccccc2)no[n+]1[O-].
What is the InChIKey of N-methyl-2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-carboxamide?
The InChIKey is NLSSTWFRKYLPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O3/c1-11-10(14)9-8(12-16-13(9)15)7-5-3-2-4-6-7/h2-6H,1H3,(H,11,14).
What are the key properties of N-methyl-2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-carboxamide?
N-methyl-2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-carboxamide has a molecular weight of 219.20 g/mol, XLogP of 0.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-carboxamide is sourced from PubChem (CID 19933164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).