3-(4-aminophenyl)-4H-1,2,4-oxadiazol-5-one;hydrochloride

C8H8ClN3O2 — CID 135741323

IUPAC3-(4-aminophenyl)-4H-1,2,4-oxadiazol-5-one;hydrochloride
SMILESCl.Nc1ccc(-c2noc(=O)[nH]2)cc1
InChIInChI=1S/C8H7N3O2.ClH/c9-6-3-1-5(2-4-6)7-10-8(12)13-11-7;/h1-4H,9H2,(H,10,11,12);1H
InChIKeyRNTIZSYBHJFZRP-UHFFFAOYSA-N
MW213.62 g/mol
LogP1.03
Rot. Bonds1

About 3-(4-aminophenyl)-4H-1,2,4-oxadiazol-5-one;hydrochloride

3-(4-aminophenyl)-4H-1,2,4-oxadiazol-5-one;hydrochloride (PubChem CID 135741323) has the molecular formula C8H8ClN3O2 and a molecular weight of 213.62 g/mol. Its IUPAC name is 3-(4-aminophenyl)-4H-1,2,4-oxadiazol-5-one;hydrochloride.

Molecular Properties

Compound Name3-(4-aminophenyl)-4H-1,2,4-oxadiazol-5-one;hydrochloride
PubChem CID135741323
Molecular FormulaC8H8ClN3O2
Molecular Weight213.62 g/mol
Exact Mass213.03
IUPAC Name3-(4-aminophenyl)-4H-1,2,4-oxadiazol-5-one;hydrochloride
SMILESCl.Nc1ccc(-c2noc(=O)[nH]2)cc1
InChIInChI=1S/C8H7N3O2.ClH/c9-6-3-1-5(2-4-6)7-10-8(12)13-11-7;/h1-4H,9H2,(H,10,11,12);1H
InChIKeyRNTIZSYBHJFZRP-UHFFFAOYSA-N
XLogP1.03
TPSA84.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.62
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)-4H-1,2,4-oxadiazol-5-one;hydrochloride?
The IUPAC name of 3-(4-aminophenyl)-4H-1,2,4-oxadiazol-5-one;hydrochloride (CID 135741323) is 3-(4-aminophenyl)-4H-1,2,4-oxadiazol-5-one;hydrochloride.
What is the SMILES notation for 3-(4-aminophenyl)-4H-1,2,4-oxadiazol-5-one;hydrochloride?
The canonical SMILES for 3-(4-aminophenyl)-4H-1,2,4-oxadiazol-5-one;hydrochloride is Cl.Nc1ccc(-c2noc(=O)[nH]2)cc1.
What is the InChIKey of 3-(4-aminophenyl)-4H-1,2,4-oxadiazol-5-one;hydrochloride?
The InChIKey is RNTIZSYBHJFZRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O2.ClH/c9-6-3-1-5(2-4-6)7-10-8(12)13-11-7;/h1-4H,9H2,(H,10,11,12);1H.
What are the key properties of 3-(4-aminophenyl)-4H-1,2,4-oxadiazol-5-one;hydrochloride?
3-(4-aminophenyl)-4H-1,2,4-oxadiazol-5-one;hydrochloride has a molecular weight of 213.62 g/mol, XLogP of 1.03, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenyl)-4H-1,2,4-oxadiazol-5-one;hydrochloride is sourced from PubChem (CID 135741323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).