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

C9H8N2O2 — CID 12777256

IUPAC5-(4-methylphenyl)-3H-1,3,4-oxadiazol-2-one
SMILESCc1ccc(-c2n[nH]c(=O)o2)cc1
InChIInChI=1S/C9H8N2O2/c1-6-2-4-7(5-3-6)8-10-11-9(12)13-8/h2-5H,1H3,(H,11,12)
InChIKeyDYYZGRGLBXGSSQ-UHFFFAOYSA-N
MW176.17 g/mol
LogP1.34
Rot. Bonds1

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

5-(4-methylphenyl)-3H-1,3,4-oxadiazol-2-one (PubChem CID 12777256) has the molecular formula C9H8N2O2 and a molecular weight of 176.17 g/mol. Its IUPAC name is 5-(4-methylphenyl)-3H-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-(4-methylphenyl)-3H-1,3,4-oxadiazol-2-one
PubChem CID12777256
Molecular FormulaC9H8N2O2
Molecular Weight176.17 g/mol
Exact Mass176.06
IUPAC Name5-(4-methylphenyl)-3H-1,3,4-oxadiazol-2-one
SMILESCc1ccc(-c2n[nH]c(=O)o2)cc1
InChIInChI=1S/C9H8N2O2/c1-6-2-4-7(5-3-6)8-10-11-9(12)13-8/h2-5H,1H3,(H,11,12)
InChIKeyDYYZGRGLBXGSSQ-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

5-Phenyl-1,3,4-oxadiazole-2-thiol
CID 735254
2-Phenyl-1,3,4-oxadiazol-2-IN-5-one
CID 352208
1,3,4-Oxadiazol-2(3H)-one, 5-(4-chlorophenyl)-
CID 11116982
5-(4-Fluorophenyl)-1,3,4-oxadiazol-2(3H)-one
CID 2535079
5-(4-isopropylphenyl)-1,3,4-oxadiazol-2(3H)-one
CID 312920
5-(4-Tert-butylphenyl)-1,3,4-oxadiazol-2-ol
CID 858350
5-(4-(Trifluoromethyl)phenyl)-1,3,4-oxadiazol-2(3H)-one
CID 15462811
5-(4-Ethylphenyl)-1,3,4-oxadiazol-2-ol
CID 64147246
5-[2-(Trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-ol
CID 64193808
5-[3-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one
CID 64194180
5-(3-Ethylphenyl)-1,3,4-oxadiazol-2-ol
CID 146425078
5-(3-Cyclopropylphenyl)-1,3,4-oxadiazol-2-ol
CID 146437790

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)-3H-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-(4-methylphenyl)-3H-1,3,4-oxadiazol-2-one (CID 12777256) is 5-(4-methylphenyl)-3H-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-(4-methylphenyl)-3H-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-(4-methylphenyl)-3H-1,3,4-oxadiazol-2-one is Cc1ccc(-c2n[nH]c(=O)o2)cc1.
What is the InChIKey of 5-(4-methylphenyl)-3H-1,3,4-oxadiazol-2-one?
The InChIKey is DYYZGRGLBXGSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2/c1-6-2-4-7(5-3-6)8-10-11-9(12)13-8/h2-5H,1H3,(H,11,12).
What are the key properties of 5-(4-methylphenyl)-3H-1,3,4-oxadiazol-2-one?
5-(4-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-(4-methylphenyl)-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 12777256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).