2-(4-aminophenyl)-4H-1,3,4-oxadiazin-5-one

C9H9N3O2 — CID 14742844

IUPAC2-(4-aminophenyl)-4H-1,3,4-oxadiazin-5-one
SMILESNc1ccc(C2=NNC(=O)CO2)cc1
InChIInChI=1S/C9H9N3O2/c10-7-3-1-6(2-4-7)9-12-11-8(13)5-14-9/h1-4H,5,10H2,(H,11,13)
InChIKeyGULMALYPRWHMKP-UHFFFAOYSA-N
MW191.19 g/mol
LogP0.08
Rot. Bonds1

About 2-(4-aminophenyl)-4H-1,3,4-oxadiazin-5-one

2-(4-aminophenyl)-4H-1,3,4-oxadiazin-5-one (PubChem CID 14742844) has the molecular formula C9H9N3O2 and a molecular weight of 191.19 g/mol. Its IUPAC name is 2-(4-aminophenyl)-4H-1,3,4-oxadiazin-5-one.

Molecular Properties

Compound Name2-(4-aminophenyl)-4H-1,3,4-oxadiazin-5-one
PubChem CID14742844
Molecular FormulaC9H9N3O2
Molecular Weight191.19 g/mol
Exact Mass191.07
IUPAC Name2-(4-aminophenyl)-4H-1,3,4-oxadiazin-5-one
SMILESNc1ccc(C2=NNC(=O)CO2)cc1
InChIInChI=1S/C9H9N3O2/c10-7-3-1-6(2-4-7)9-12-11-8(13)5-14-9/h1-4H,5,10H2,(H,11,13)
InChIKeyGULMALYPRWHMKP-UHFFFAOYSA-N
XLogP0.08
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_anil(14)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-4H-1,3,4-oxadiazin-5-one?
The IUPAC name of 2-(4-aminophenyl)-4H-1,3,4-oxadiazin-5-one (CID 14742844) is 2-(4-aminophenyl)-4H-1,3,4-oxadiazin-5-one.
What is the SMILES notation for 2-(4-aminophenyl)-4H-1,3,4-oxadiazin-5-one?
The canonical SMILES for 2-(4-aminophenyl)-4H-1,3,4-oxadiazin-5-one is Nc1ccc(C2=NNC(=O)CO2)cc1.
What is the InChIKey of 2-(4-aminophenyl)-4H-1,3,4-oxadiazin-5-one?
The InChIKey is GULMALYPRWHMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O2/c10-7-3-1-6(2-4-7)9-12-11-8(13)5-14-9/h1-4H,5,10H2,(H,11,13).
What are the key properties of 2-(4-aminophenyl)-4H-1,3,4-oxadiazin-5-one?
2-(4-aminophenyl)-4H-1,3,4-oxadiazin-5-one has a molecular weight of 191.19 g/mol, XLogP of 0.08, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-4H-1,3,4-oxadiazin-5-one is sourced from PubChem (CID 14742844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).