3-(4-chlorophenyl)-5-ethyl-6-methyl-6H-1,3,4-oxadiazin-2-one

C12H13ClN2O2 — CID 56692867

IUPAC3-(4-chlorophenyl)-5-ethyl-6-methyl-6H-1,3,4-oxadiazin-2-one
SMILESCCC1=NN(c2ccc(Cl)cc2)C(=O)OC1C
InChIInChI=1S/C12H13ClN2O2/c1-3-11-8(2)17-12(16)15(14-11)10-6-4-9(13)5-7-10/h4-8H,3H2,1-2H3
InChIKeyYOTQHHRPZBYZNE-UHFFFAOYSA-N
MW252.70 g/mol
LogP3.45
Rot. Bonds2

About 3-(4-chlorophenyl)-5-ethyl-6-methyl-6H-1,3,4-oxadiazin-2-one

3-(4-chlorophenyl)-5-ethyl-6-methyl-6H-1,3,4-oxadiazin-2-one (PubChem CID 56692867) has the molecular formula C12H13ClN2O2 and a molecular weight of 252.70 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-ethyl-6-methyl-6H-1,3,4-oxadiazin-2-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-ethyl-6-methyl-6H-1,3,4-oxadiazin-2-one
PubChem CID56692867
Molecular FormulaC12H13ClN2O2
Molecular Weight252.70 g/mol
Exact Mass252.07
IUPAC Name3-(4-chlorophenyl)-5-ethyl-6-methyl-6H-1,3,4-oxadiazin-2-one
SMILESCCC1=NN(c2ccc(Cl)cc2)C(=O)OC1C
InChIInChI=1S/C12H13ClN2O2/c1-3-11-8(2)17-12(16)15(14-11)10-6-4-9(13)5-7-10/h4-8H,3H2,1-2H3
InChIKeyYOTQHHRPZBYZNE-UHFFFAOYSA-N
XLogP3.45
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-ethyl-6-methyl-6H-1,3,4-oxadiazin-2-one?
The IUPAC name of 3-(4-chlorophenyl)-5-ethyl-6-methyl-6H-1,3,4-oxadiazin-2-one (CID 56692867) is 3-(4-chlorophenyl)-5-ethyl-6-methyl-6H-1,3,4-oxadiazin-2-one.
What is the SMILES notation for 3-(4-chlorophenyl)-5-ethyl-6-methyl-6H-1,3,4-oxadiazin-2-one?
The canonical SMILES for 3-(4-chlorophenyl)-5-ethyl-6-methyl-6H-1,3,4-oxadiazin-2-one is CCC1=NN(c2ccc(Cl)cc2)C(=O)OC1C.
What is the InChIKey of 3-(4-chlorophenyl)-5-ethyl-6-methyl-6H-1,3,4-oxadiazin-2-one?
The InChIKey is YOTQHHRPZBYZNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2/c1-3-11-8(2)17-12(16)15(14-11)10-6-4-9(13)5-7-10/h4-8H,3H2,1-2H3.
What are the key properties of 3-(4-chlorophenyl)-5-ethyl-6-methyl-6H-1,3,4-oxadiazin-2-one?
3-(4-chlorophenyl)-5-ethyl-6-methyl-6H-1,3,4-oxadiazin-2-one has a molecular weight of 252.70 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-ethyl-6-methyl-6H-1,3,4-oxadiazin-2-one is sourced from PubChem (CID 56692867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).