2-hydroxyimino-2-(5-oxido-1,2,5-oxadiazol-5-ium-3-yl)-1-phenylethanone

C10H7N3O4 — CID 135441895

IUPAC2-hydroxyimino-2-(5-oxido-1,2,5-oxadiazol-5-ium-3-yl)-1-phenylethanone
SMILESO=C(C(=NO)c1c[n+]([O-])on1)c1ccccc1
InChIInChI=1S/C10H7N3O4/c14-10(7-4-2-1-3-5-7)9(11-15)8-6-13(16)17-12-8/h1-6,15H
InChIKeyYPUSGNPKSIAPMX-UHFFFAOYSA-N
MW233.18 g/mol
LogP0.37
Rot. Bonds3

About 2-hydroxyimino-2-(5-oxido-1,2,5-oxadiazol-5-ium-3-yl)-1-phenylethanone

2-hydroxyimino-2-(5-oxido-1,2,5-oxadiazol-5-ium-3-yl)-1-phenylethanone (PubChem CID 135441895) has the molecular formula C10H7N3O4 and a molecular weight of 233.18 g/mol. Its IUPAC name is 2-hydroxyimino-2-(5-oxido-1,2,5-oxadiazol-5-ium-3-yl)-1-phenylethanone.

Molecular Properties

Compound Name2-hydroxyimino-2-(5-oxido-1,2,5-oxadiazol-5-ium-3-yl)-1-phenylethanone
PubChem CID135441895
Molecular FormulaC10H7N3O4
Molecular Weight233.18 g/mol
Exact Mass233.04
IUPAC Name2-hydroxyimino-2-(5-oxido-1,2,5-oxadiazol-5-ium-3-yl)-1-phenylethanone
SMILESO=C(C(=NO)c1c[n+]([O-])on1)c1ccccc1
InChIInChI=1S/C10H7N3O4/c14-10(7-4-2-1-3-5-7)9(11-15)8-6-13(16)17-12-8/h1-6,15H
InChIKeyYPUSGNPKSIAPMX-UHFFFAOYSA-N
XLogP0.37
TPSA102.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.18
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyimino-2-(5-oxido-1,2,5-oxadiazol-5-ium-3-yl)-1-phenylethanone?
The IUPAC name of 2-hydroxyimino-2-(5-oxido-1,2,5-oxadiazol-5-ium-3-yl)-1-phenylethanone (CID 135441895) is 2-hydroxyimino-2-(5-oxido-1,2,5-oxadiazol-5-ium-3-yl)-1-phenylethanone.
What is the SMILES notation for 2-hydroxyimino-2-(5-oxido-1,2,5-oxadiazol-5-ium-3-yl)-1-phenylethanone?
The canonical SMILES for 2-hydroxyimino-2-(5-oxido-1,2,5-oxadiazol-5-ium-3-yl)-1-phenylethanone is O=C(C(=NO)c1c[n+]([O-])on1)c1ccccc1.
What is the InChIKey of 2-hydroxyimino-2-(5-oxido-1,2,5-oxadiazol-5-ium-3-yl)-1-phenylethanone?
The InChIKey is YPUSGNPKSIAPMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3O4/c14-10(7-4-2-1-3-5-7)9(11-15)8-6-13(16)17-12-8/h1-6,15H.
What are the key properties of 2-hydroxyimino-2-(5-oxido-1,2,5-oxadiazol-5-ium-3-yl)-1-phenylethanone?
2-hydroxyimino-2-(5-oxido-1,2,5-oxadiazol-5-ium-3-yl)-1-phenylethanone has a molecular weight of 233.18 g/mol, XLogP of 0.37, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyimino-2-(5-oxido-1,2,5-oxadiazol-5-ium-3-yl)-1-phenylethanone is sourced from PubChem (CID 135441895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).