3-(3-methylphenyl)-4H-1,2,4-oxadiazol-5-one

C9H8N2O2 — CID 135839721

IUPAC3-(3-methylphenyl)-4H-1,2,4-oxadiazol-5-one
SMILESCc1cccc(-c2noc(=O)[nH]2)c1
InChIInChI=1S/C9H8N2O2/c1-6-3-2-4-7(5-6)8-10-9(12)13-11-8/h2-5H,1H3,(H,10,11,12)
InChIKeyHPNHQTKSCZZNFF-UHFFFAOYSA-N
MW176.17 g/mol
LogP1.34
Rot. Bonds1

About 3-(3-methylphenyl)-4H-1,2,4-oxadiazol-5-one

3-(3-methylphenyl)-4H-1,2,4-oxadiazol-5-one (PubChem CID 135839721) has the molecular formula C9H8N2O2 and a molecular weight of 176.17 g/mol. Its IUPAC name is 3-(3-methylphenyl)-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-(3-methylphenyl)-4H-1,2,4-oxadiazol-5-one
PubChem CID135839721
Molecular FormulaC9H8N2O2
Molecular Weight176.17 g/mol
Exact Mass176.06
IUPAC Name3-(3-methylphenyl)-4H-1,2,4-oxadiazol-5-one
SMILESCc1cccc(-c2noc(=O)[nH]2)c1
InChIInChI=1S/C9H8N2O2/c1-6-3-2-4-7(5-6)8-10-9(12)13-11-8/h2-5H,1H3,(H,10,11,12)
InChIKeyHPNHQTKSCZZNFF-UHFFFAOYSA-N
XLogP1.34
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-Phenyl-4,5-dihydro-1,2,4-oxadiazol-5-one
CID 135418577
3-(4-Fluorophenyl)-1,2,4-oxadiazol-5-ol
CID 135480523
(5-Hydroxy-1,2,4-oxadiazol-3-yl)(phenyl)methanone oxime
CID 135411400
3-(4-((4-tert-butylphenyl)ethynyl)phenyl)-1,2,4-oxadiazol-5(4H)-one
CID 136126668
3-Benzyl-1,2,4-oxadiazol-5(2H)-one
CID 135677617
3-(3-((4-tert-butylphenyl)ethynyl)phenyl)-1,2,4-oxadiazol-5(4H)-one
CID 136126669
3-(4-Methylphenyl)-5-oxo-4,5-dihydro-1,2,4-thiadiazole
CID 135697429
3-(3-Methylbenzyl)-1,2,4-oxadiazol-5(4H)-one
CID 136072239
3-(3-methylphenyl)-4H-1,2,4-thiadiazol-5-one
CID 135411149
3-Phenethyl-1,2,4-oxadiazol-5(4H)-one
CID 136117028
3-(3-Fluorophenyl)-1,2,4-oxadiazol-5-ol
CID 136165594
3-[3-(Trifluoromethyl)phenyl]-1,2,4-oxadiazole-5(4H)-one
CID 135507040

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylphenyl)-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-(3-methylphenyl)-4H-1,2,4-oxadiazol-5-one (CID 135839721) is 3-(3-methylphenyl)-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-(3-methylphenyl)-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-(3-methylphenyl)-4H-1,2,4-oxadiazol-5-one is Cc1cccc(-c2noc(=O)[nH]2)c1.
What is the InChIKey of 3-(3-methylphenyl)-4H-1,2,4-oxadiazol-5-one?
The InChIKey is HPNHQTKSCZZNFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2/c1-6-3-2-4-7(5-6)8-10-9(12)13-11-8/h2-5H,1H3,(H,10,11,12).
What are the key properties of 3-(3-methylphenyl)-4H-1,2,4-oxadiazol-5-one?
3-(3-methylphenyl)-4H-1,2,4-oxadiazol-5-one has a molecular weight of 176.17 g/mol, XLogP of 1.34, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylphenyl)-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 135839721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).