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

C9H9N3O2 — CID 115018388

IUPAC3-(3-aminophenyl)-4-methyl-1,2,4-oxadiazol-5-one
SMILESCn1c(-c2cccc(N)c2)noc1=O
InChIInChI=1S/C9H9N3O2/c1-12-8(11-14-9(12)13)6-3-2-4-7(10)5-6/h2-5H,10H2,1H3
InChIKeyRDKUMHJIQCWJMO-UHFFFAOYSA-N
MW191.19 g/mol
LogP0.62
Rot. Bonds1

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

3-(3-aminophenyl)-4-methyl-1,2,4-oxadiazol-5-one (PubChem CID 115018388) has the molecular formula C9H9N3O2 and a molecular weight of 191.19 g/mol. Its IUPAC name is 3-(3-aminophenyl)-4-methyl-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-(3-aminophenyl)-4-methyl-1,2,4-oxadiazol-5-one
PubChem CID115018388
Molecular FormulaC9H9N3O2
Molecular Weight191.19 g/mol
Exact Mass191.07
IUPAC Name3-(3-aminophenyl)-4-methyl-1,2,4-oxadiazol-5-one
SMILESCn1c(-c2cccc(N)c2)noc1=O
InChIInChI=1S/C9H9N3O2/c1-12-8(11-14-9(12)13)6-3-2-4-7(10)5-6/h2-5H,10H2,1H3
InChIKeyRDKUMHJIQCWJMO-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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Related Compounds

3-(3-aminophenyl)-4-tert-butyl-1,2,4-oxadiazol-5-one
CID 115039447
3-(4-aminophenyl)-4-methyl-1,2,4-oxadiazol-5-one
CID 23106620
4-methyl-3-(3-methylphenyl)-1,2,4-oxadiazole-5-thione
CID 88910936
4-(3-aminophenyl)-5-methyl-1,2-oxazol-3-amine
CID 90655987
3-[(4E)-4-[(Z)-but-2-enylidene]-1-methyl-5-methylideneimidazol-2-yl]aniline
CID 143408296
3,5-bis(3-aminophenyl)-1,2,4-triazol-4-amine
CID 5302316
3-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)aniline
CID 62721289
3-[5-(1,3,5-trimethylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]aniline
CID 43525333
2-[[5-(3-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 4764221
3-(3-aminophenyl)aniline;sulfane
CID 175159845
3-(5-methyl-4-propyl-1,2,4-triazol-3-yl)aniline
CID 61376254
5-(3-aminophenyl)-1,2,4-oxadiazol-3-amine
CID 65417275

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminophenyl)-4-methyl-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-(3-aminophenyl)-4-methyl-1,2,4-oxadiazol-5-one (CID 115018388) is 3-(3-aminophenyl)-4-methyl-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-(3-aminophenyl)-4-methyl-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-(3-aminophenyl)-4-methyl-1,2,4-oxadiazol-5-one is Cn1c(-c2cccc(N)c2)noc1=O.
What is the InChIKey of 3-(3-aminophenyl)-4-methyl-1,2,4-oxadiazol-5-one?
The InChIKey is RDKUMHJIQCWJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O2/c1-12-8(11-14-9(12)13)6-3-2-4-7(10)5-6/h2-5H,10H2,1H3.
What are the key properties of 3-(3-aminophenyl)-4-methyl-1,2,4-oxadiazol-5-one?
3-(3-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-(3-aminophenyl)-4-methyl-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 115018388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).