(4S)-4-(2-bromo-5-chlorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one

C12H13BrClNO2 — CID 171187985

IUPAC(4S)-4-(2-bromo-5-chlorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one
SMILESCC1(C)COC(=O)N[C@@H]1c1cc(Cl)ccc1Br
InChIInChI=1S/C12H13BrClNO2/c1-12(2)6-17-11(16)15-10(12)8-5-7(14)3-4-9(8)13/h3-5,10H,6H2,1-2H3,(H,15,16)/t10-/m1/s1
InChIKeyPUKNVTFCGIVELS-SNVBAGLBSA-N
MW318.60 g/mol
LogP3.91
Rot. Bonds1

About (4S)-4-(2-bromo-5-chlorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one

(4S)-4-(2-bromo-5-chlorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one (PubChem CID 171187985) has the molecular formula C12H13BrClNO2 and a molecular weight of 318.60 g/mol. Its IUPAC name is (4S)-4-(2-bromo-5-chlorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(4S)-4-(2-bromo-5-chlorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one
PubChem CID171187985
Molecular FormulaC12H13BrClNO2
Molecular Weight318.60 g/mol
Exact Mass316.98
IUPAC Name(4S)-4-(2-bromo-5-chlorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one
SMILESCC1(C)COC(=O)N[C@@H]1c1cc(Cl)ccc1Br
InChIInChI=1S/C12H13BrClNO2/c1-12(2)6-17-11(16)15-10(12)8-5-7(14)3-4-9(8)13/h3-5,10H,6H2,1-2H3,(H,15,16)/t10-/m1/s1
InChIKeyPUKNVTFCGIVELS-SNVBAGLBSA-N
XLogP3.91
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.60
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2-bromo-5-chlorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one?
The IUPAC name of (4S)-4-(2-bromo-5-chlorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one (CID 171187985) is (4S)-4-(2-bromo-5-chlorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one.
What is the SMILES notation for (4S)-4-(2-bromo-5-chlorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one?
The canonical SMILES for (4S)-4-(2-bromo-5-chlorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one is CC1(C)COC(=O)N[C@@H]1c1cc(Cl)ccc1Br.
What is the InChIKey of (4S)-4-(2-bromo-5-chlorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one?
The InChIKey is PUKNVTFCGIVELS-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H13BrClNO2/c1-12(2)6-17-11(16)15-10(12)8-5-7(14)3-4-9(8)13/h3-5,10H,6H2,1-2H3,(H,15,16)/t10-/m1/s1.
What are the key properties of (4S)-4-(2-bromo-5-chlorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one?
(4S)-4-(2-bromo-5-chlorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one has a molecular weight of 318.60 g/mol, XLogP of 3.91, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2-bromo-5-chlorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one is sourced from PubChem (CID 171187985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).