3-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]-4H-1,2,4-oxadiazol-5-one

C9H7N3O3 — CID 135411400

IUPAC3-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]-4H-1,2,4-oxadiazol-5-one
SMILESO=c1[nH]c(/C(=N\O)c2ccccc2)no1
InChIInChI=1S/C9H7N3O3/c13-9-10-8(12-15-9)7(11-14)6-4-2-1-3-5-6/h1-5,14H,(H,10,12,13)/b11-7-
InChIKeyLRQOVIQEWUSODA-XFFZJAGNSA-N
MW205.17 g/mol
LogP0.59
Rot. Bonds2

About 3-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]-4H-1,2,4-oxadiazol-5-one

3-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 135411400) has the molecular formula C9H7N3O3 and a molecular weight of 205.17 g/mol. Its IUPAC name is 3-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID135411400
Molecular FormulaC9H7N3O3
Molecular Weight205.17 g/mol
Exact Mass205.05
IUPAC Name3-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]-4H-1,2,4-oxadiazol-5-one
SMILESO=c1[nH]c(/C(=N\O)c2ccccc2)no1
InChIInChI=1S/C9H7N3O3/c13-9-10-8(12-15-9)7(11-14)6-4-2-1-3-5-6/h1-5,14H,(H,10,12,13)/b11-7-
InChIKeyLRQOVIQEWUSODA-XFFZJAGNSA-N
XLogP0.59
TPSA91.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.17
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 3-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]-4H-1,2,4-oxadiazol-5-one (CID 135411400) is 3-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]-4H-1,2,4-oxadiazol-5-one is O=c1[nH]c(/C(=N\O)c2ccccc2)no1.
What is the InChIKey of 3-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is LRQOVIQEWUSODA-XFFZJAGNSA-N. The full InChI is InChI=1S/C9H7N3O3/c13-9-10-8(12-15-9)7(11-14)6-4-2-1-3-5-6/h1-5,14H,(H,10,12,13)/b11-7-.
What are the key properties of 3-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]-4H-1,2,4-oxadiazol-5-one?
3-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 205.17 g/mol, XLogP of 0.59, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 135411400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).