3-(4-aminophenyl)-4-methyl-1,2,4-oxadiazol-5-one

C9H9N3O2 — CID 23106620

IUPAC3-(4-aminophenyl)-4-methyl-1,2,4-oxadiazol-5-one
SMILESCn1c(-c2ccc(N)cc2)noc1=O
InChIInChI=1S/C9H9N3O2/c1-12-8(11-14-9(12)13)6-2-4-7(10)5-3-6/h2-5H,10H2,1H3
InChIKeyUPJIUNCRVIWYPZ-UHFFFAOYSA-N
MW191.19 g/mol
LogP0.62
Rot. Bonds1

About 3-(4-aminophenyl)-4-methyl-1,2,4-oxadiazol-5-one

3-(4-aminophenyl)-4-methyl-1,2,4-oxadiazol-5-one (PubChem CID 23106620) has the molecular formula C9H9N3O2 and a molecular weight of 191.19 g/mol. Its IUPAC name is 3-(4-aminophenyl)-4-methyl-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-(4-aminophenyl)-4-methyl-1,2,4-oxadiazol-5-one
PubChem CID23106620
Molecular FormulaC9H9N3O2
Molecular Weight191.19 g/mol
Exact Mass191.07
IUPAC Name3-(4-aminophenyl)-4-methyl-1,2,4-oxadiazol-5-one
SMILESCn1c(-c2ccc(N)cc2)noc1=O
InChIInChI=1S/C9H9N3O2/c1-12-8(11-14-9(12)13)6-2-4-7(10)5-3-6/h2-5H,10H2,1H3
InChIKeyUPJIUNCRVIWYPZ-UHFFFAOYSA-N
XLogP0.62
TPSA74.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-4-methyl-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-(4-aminophenyl)-4-methyl-1,2,4-oxadiazol-5-one (CID 23106620) is 3-(4-aminophenyl)-4-methyl-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-(4-aminophenyl)-4-methyl-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-(4-aminophenyl)-4-methyl-1,2,4-oxadiazol-5-one is Cn1c(-c2ccc(N)cc2)noc1=O.
What is the InChIKey of 3-(4-aminophenyl)-4-methyl-1,2,4-oxadiazol-5-one?
The InChIKey is UPJIUNCRVIWYPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O2/c1-12-8(11-14-9(12)13)6-2-4-7(10)5-3-6/h2-5H,10H2,1H3.
What are the key properties of 3-(4-aminophenyl)-4-methyl-1,2,4-oxadiazol-5-one?
3-(4-aminophenyl)-4-methyl-1,2,4-oxadiazol-5-one has a molecular weight of 191.19 g/mol, XLogP of 0.62, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenyl)-4-methyl-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 23106620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).