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

C9H8N2O2 — CID 833670

IUPAC5-(2-methylphenyl)-3H-1,3,4-oxadiazol-2-one
SMILESCc1ccccc1-c1n[nH]c(=O)o1
InChIInChI=1S/C9H8N2O2/c1-6-4-2-3-5-7(6)8-10-11-9(12)13-8/h2-5H,1H3,(H,11,12)
InChIKeyHNMIXYJTZWBBCA-UHFFFAOYSA-N
MW176.17 g/mol
LogP1.34
Rot. Bonds1

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

5-(2-methylphenyl)-3H-1,3,4-oxadiazol-2-one (PubChem CID 833670) has the molecular formula C9H8N2O2 and a molecular weight of 176.17 g/mol. Its IUPAC name is 5-(2-methylphenyl)-3H-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-(2-methylphenyl)-3H-1,3,4-oxadiazol-2-one
PubChem CID833670
Molecular FormulaC9H8N2O2
Molecular Weight176.17 g/mol
Exact Mass176.06
IUPAC Name5-(2-methylphenyl)-3H-1,3,4-oxadiazol-2-one
SMILESCc1ccccc1-c1n[nH]c(=O)o1
InChIInChI=1S/C9H8N2O2/c1-6-4-2-3-5-7(6)8-10-11-9(12)13-8/h2-5H,1H3,(H,11,12)
InChIKeyHNMIXYJTZWBBCA-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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Frequently Asked Questions

What is the IUPAC name of 5-(2-methylphenyl)-3H-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-(2-methylphenyl)-3H-1,3,4-oxadiazol-2-one (CID 833670) is 5-(2-methylphenyl)-3H-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-(2-methylphenyl)-3H-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-(2-methylphenyl)-3H-1,3,4-oxadiazol-2-one is Cc1ccccc1-c1n[nH]c(=O)o1.
What is the InChIKey of 5-(2-methylphenyl)-3H-1,3,4-oxadiazol-2-one?
The InChIKey is HNMIXYJTZWBBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2/c1-6-4-2-3-5-7(6)8-10-11-9(12)13-8/h2-5H,1H3,(H,11,12).
What are the key properties of 5-(2-methylphenyl)-3H-1,3,4-oxadiazol-2-one?
5-(2-methylphenyl)-3H-1,3,4-oxadiazol-2-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 5-(2-methylphenyl)-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 833670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).