3-(4-chlorophenyl)-5-(2-methylpropyl)-2,5-dihydro-1,2,4-oxadiazin-6-one

C13H15ClN2O2 — CID 13293993

IUPAC3-(4-chlorophenyl)-5-(2-methylpropyl)-2,5-dihydro-1,2,4-oxadiazin-6-one
SMILESCC(C)CC1N=C(c2ccc(Cl)cc2)NOC1=O
InChIInChI=1S/C13H15ClN2O2/c1-8(2)7-11-13(17)18-16-12(15-11)9-3-5-10(14)6-4-9/h3-6,8,11H,7H2,1-2H3,(H,15,16)
InChIKeyBLKPCABIEUEDCW-UHFFFAOYSA-N
MW266.73 g/mol
LogP2.56
Rot. Bonds3

About 3-(4-chlorophenyl)-5-(2-methylpropyl)-2,5-dihydro-1,2,4-oxadiazin-6-one

3-(4-chlorophenyl)-5-(2-methylpropyl)-2,5-dihydro-1,2,4-oxadiazin-6-one (PubChem CID 13293993) has the molecular formula C13H15ClN2O2 and a molecular weight of 266.73 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-(2-methylpropyl)-2,5-dihydro-1,2,4-oxadiazin-6-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-(2-methylpropyl)-2,5-dihydro-1,2,4-oxadiazin-6-one
PubChem CID13293993
Molecular FormulaC13H15ClN2O2
Molecular Weight266.73 g/mol
Exact Mass266.08
IUPAC Name3-(4-chlorophenyl)-5-(2-methylpropyl)-2,5-dihydro-1,2,4-oxadiazin-6-one
SMILESCC(C)CC1N=C(c2ccc(Cl)cc2)NOC1=O
InChIInChI=1S/C13H15ClN2O2/c1-8(2)7-11-13(17)18-16-12(15-11)9-3-5-10(14)6-4-9/h3-6,8,11H,7H2,1-2H3,(H,15,16)
InChIKeyBLKPCABIEUEDCW-UHFFFAOYSA-N
XLogP2.56
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.73
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-(2-methylpropyl)-2,5-dihydro-1,2,4-oxadiazin-6-one?
The IUPAC name of 3-(4-chlorophenyl)-5-(2-methylpropyl)-2,5-dihydro-1,2,4-oxadiazin-6-one (CID 13293993) is 3-(4-chlorophenyl)-5-(2-methylpropyl)-2,5-dihydro-1,2,4-oxadiazin-6-one.
What is the SMILES notation for 3-(4-chlorophenyl)-5-(2-methylpropyl)-2,5-dihydro-1,2,4-oxadiazin-6-one?
The canonical SMILES for 3-(4-chlorophenyl)-5-(2-methylpropyl)-2,5-dihydro-1,2,4-oxadiazin-6-one is CC(C)CC1N=C(c2ccc(Cl)cc2)NOC1=O.
What is the InChIKey of 3-(4-chlorophenyl)-5-(2-methylpropyl)-2,5-dihydro-1,2,4-oxadiazin-6-one?
The InChIKey is BLKPCABIEUEDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O2/c1-8(2)7-11-13(17)18-16-12(15-11)9-3-5-10(14)6-4-9/h3-6,8,11H,7H2,1-2H3,(H,15,16).
What are the key properties of 3-(4-chlorophenyl)-5-(2-methylpropyl)-2,5-dihydro-1,2,4-oxadiazin-6-one?
3-(4-chlorophenyl)-5-(2-methylpropyl)-2,5-dihydro-1,2,4-oxadiazin-6-one has a molecular weight of 266.73 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-(2-methylpropyl)-2,5-dihydro-1,2,4-oxadiazin-6-one is sourced from PubChem (CID 13293993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).