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

C10H9BrClNO2 — CID 131592741

IUPAC(4S)-4-(4-bromo-2-chlorophenyl)-1,3-oxazinan-2-one
SMILESO=C1N[C@H](c2ccc(Br)cc2Cl)CCO1
InChIInChI=1S/C10H9BrClNO2/c11-6-1-2-7(8(12)5-6)9-3-4-15-10(14)13-9/h1-2,5,9H,3-4H2,(H,13,14)/t9-/m0/s1
InChIKeyWKABIFKUPOVWIM-VIFPVBQESA-N
MW290.54 g/mol
LogP3.27
Rot. Bonds1

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

(4S)-4-(4-bromo-2-chlorophenyl)-1,3-oxazinan-2-one (PubChem CID 131592741) has the molecular formula C10H9BrClNO2 and a molecular weight of 290.54 g/mol. Its IUPAC name is (4S)-4-(4-bromo-2-chlorophenyl)-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(4S)-4-(4-bromo-2-chlorophenyl)-1,3-oxazinan-2-one
PubChem CID131592741
Molecular FormulaC10H9BrClNO2
Molecular Weight290.54 g/mol
Exact Mass288.95
IUPAC Name(4S)-4-(4-bromo-2-chlorophenyl)-1,3-oxazinan-2-one
SMILESO=C1N[C@H](c2ccc(Br)cc2Cl)CCO1
InChIInChI=1S/C10H9BrClNO2/c11-6-1-2-7(8(12)5-6)9-3-4-15-10(14)13-9/h1-2,5,9H,3-4H2,(H,13,14)/t9-/m0/s1
InChIKeyWKABIFKUPOVWIM-VIFPVBQESA-N
XLogP3.27
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.54
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-bromo-2-chlorophenyl)-1,3-oxazinan-2-one?
The IUPAC name of (4S)-4-(4-bromo-2-chlorophenyl)-1,3-oxazinan-2-one (CID 131592741) is (4S)-4-(4-bromo-2-chlorophenyl)-1,3-oxazinan-2-one.
What is the SMILES notation for (4S)-4-(4-bromo-2-chlorophenyl)-1,3-oxazinan-2-one?
The canonical SMILES for (4S)-4-(4-bromo-2-chlorophenyl)-1,3-oxazinan-2-one is O=C1N[C@H](c2ccc(Br)cc2Cl)CCO1.
What is the InChIKey of (4S)-4-(4-bromo-2-chlorophenyl)-1,3-oxazinan-2-one?
The InChIKey is WKABIFKUPOVWIM-VIFPVBQESA-N. The full InChI is InChI=1S/C10H9BrClNO2/c11-6-1-2-7(8(12)5-6)9-3-4-15-10(14)13-9/h1-2,5,9H,3-4H2,(H,13,14)/t9-/m0/s1.
What are the key properties of (4S)-4-(4-bromo-2-chlorophenyl)-1,3-oxazinan-2-one?
(4S)-4-(4-bromo-2-chlorophenyl)-1,3-oxazinan-2-one has a molecular weight of 290.54 g/mol, XLogP of 3.27, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4-bromo-2-chlorophenyl)-1,3-oxazinan-2-one is sourced from PubChem (CID 131592741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).