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

C9H7ClN2O2 — CID 107100331

IUPAC5-(3-chloro-2-methylphenyl)-3H-1,3,4-oxadiazol-2-one
SMILESCc1c(Cl)cccc1-c1n[nH]c(=O)o1
InChIInChI=1S/C9H7ClN2O2/c1-5-6(3-2-4-7(5)10)8-11-12-9(13)14-8/h2-4H,1H3,(H,12,13)
InChIKeyXETBNCXJAYNWHL-UHFFFAOYSA-N
MW210.62 g/mol
LogP1.99
Rot. Bonds1

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

5-(3-chloro-2-methylphenyl)-3H-1,3,4-oxadiazol-2-one (PubChem CID 107100331) has the molecular formula C9H7ClN2O2 and a molecular weight of 210.62 g/mol. Its IUPAC name is 5-(3-chloro-2-methylphenyl)-3H-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-(3-chloro-2-methylphenyl)-3H-1,3,4-oxadiazol-2-one
PubChem CID107100331
Molecular FormulaC9H7ClN2O2
Molecular Weight210.62 g/mol
Exact Mass210.02
IUPAC Name5-(3-chloro-2-methylphenyl)-3H-1,3,4-oxadiazol-2-one
SMILESCc1c(Cl)cccc1-c1n[nH]c(=O)o1
InChIInChI=1S/C9H7ClN2O2/c1-5-6(3-2-4-7(5)10)8-11-12-9(13)14-8/h2-4H,1H3,(H,12,13)
InChIKeyXETBNCXJAYNWHL-UHFFFAOYSA-N
XLogP1.99
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.62
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-2-methylphenyl)-3H-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-(3-chloro-2-methylphenyl)-3H-1,3,4-oxadiazol-2-one (CID 107100331) is 5-(3-chloro-2-methylphenyl)-3H-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-(3-chloro-2-methylphenyl)-3H-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-(3-chloro-2-methylphenyl)-3H-1,3,4-oxadiazol-2-one is Cc1c(Cl)cccc1-c1n[nH]c(=O)o1.
What is the InChIKey of 5-(3-chloro-2-methylphenyl)-3H-1,3,4-oxadiazol-2-one?
The InChIKey is XETBNCXJAYNWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2O2/c1-5-6(3-2-4-7(5)10)8-11-12-9(13)14-8/h2-4H,1H3,(H,12,13).
What are the key properties of 5-(3-chloro-2-methylphenyl)-3H-1,3,4-oxadiazol-2-one?
5-(3-chloro-2-methylphenyl)-3H-1,3,4-oxadiazol-2-one has a molecular weight of 210.62 g/mol, XLogP of 1.99, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-2-methylphenyl)-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 107100331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).