(6S)-5,6-dimethyl-6-(2-phenylethyl)-3H-1,3,4-oxadiazin-2-one

C13H16N2O2 — CID 42586488

IUPAC(6S)-5,6-dimethyl-6-(2-phenylethyl)-3H-1,3,4-oxadiazin-2-one
SMILESCC1=NNC(=O)O[C@@]1(C)CCc1ccccc1
InChIInChI=1S/C13H16N2O2/c1-10-13(2,17-12(16)15-14-10)9-8-11-6-4-3-5-7-11/h3-7H,8-9H2,1-2H3,(H,15,16)/t13-/m0/s1
InChIKeyXQPUETWVLCRNFJ-ZDUSSCGKSA-N
MW232.28 g/mol
LogP2.49
Rot. Bonds3

About (6S)-5,6-dimethyl-6-(2-phenylethyl)-3H-1,3,4-oxadiazin-2-one

(6S)-5,6-dimethyl-6-(2-phenylethyl)-3H-1,3,4-oxadiazin-2-one (PubChem CID 42586488) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is (6S)-5,6-dimethyl-6-(2-phenylethyl)-3H-1,3,4-oxadiazin-2-one.

Molecular Properties

Compound Name(6S)-5,6-dimethyl-6-(2-phenylethyl)-3H-1,3,4-oxadiazin-2-one
PubChem CID42586488
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name(6S)-5,6-dimethyl-6-(2-phenylethyl)-3H-1,3,4-oxadiazin-2-one
SMILESCC1=NNC(=O)O[C@@]1(C)CCc1ccccc1
InChIInChI=1S/C13H16N2O2/c1-10-13(2,17-12(16)15-14-10)9-8-11-6-4-3-5-7-11/h3-7H,8-9H2,1-2H3,(H,15,16)/t13-/m0/s1
InChIKeyXQPUETWVLCRNFJ-ZDUSSCGKSA-N
XLogP2.49
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6S)-5,6-dimethyl-6-(2-phenylethyl)-3H-1,3,4-oxadiazin-2-one?
The IUPAC name of (6S)-5,6-dimethyl-6-(2-phenylethyl)-3H-1,3,4-oxadiazin-2-one (CID 42586488) is (6S)-5,6-dimethyl-6-(2-phenylethyl)-3H-1,3,4-oxadiazin-2-one.
What is the SMILES notation for (6S)-5,6-dimethyl-6-(2-phenylethyl)-3H-1,3,4-oxadiazin-2-one?
The canonical SMILES for (6S)-5,6-dimethyl-6-(2-phenylethyl)-3H-1,3,4-oxadiazin-2-one is CC1=NNC(=O)O[C@@]1(C)CCc1ccccc1.
What is the InChIKey of (6S)-5,6-dimethyl-6-(2-phenylethyl)-3H-1,3,4-oxadiazin-2-one?
The InChIKey is XQPUETWVLCRNFJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-10-13(2,17-12(16)15-14-10)9-8-11-6-4-3-5-7-11/h3-7H,8-9H2,1-2H3,(H,15,16)/t13-/m0/s1.
What are the key properties of (6S)-5,6-dimethyl-6-(2-phenylethyl)-3H-1,3,4-oxadiazin-2-one?
(6S)-5,6-dimethyl-6-(2-phenylethyl)-3H-1,3,4-oxadiazin-2-one has a molecular weight of 232.28 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-5,6-dimethyl-6-(2-phenylethyl)-3H-1,3,4-oxadiazin-2-one is sourced from PubChem (CID 42586488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).