(5S)-3-bromo-5-phenyl-4,5-dihydro-1,2-oxazole;(5R)-3-bromo-5-phenyl-4,5-dihydro-1,2-oxazole

C18H16Br2N2O2 — CID 159139120

IUPAC(5S)-3-bromo-5-phenyl-4,5-dihydro-1,2-oxazole;(5R)-3-bromo-5-phenyl-4,5-dihydro-1,2-oxazole
SMILESBrC1=NO[C@@H](c2ccccc2)C1.BrC1=NO[C@H](c2ccccc2)C1
InChIInChI=1S/2C9H8BrNO/c2*10-9-6-8(12-11-9)7-4-2-1-3-5-7/h2*1-5,8H,6H2/t2*8-/m10/s1
InChIKeyKHWLYKPUXXVVMT-RMTNWKGQSA-N
MW452.15 g/mol
LogP5.71
Rot. Bonds2

About (5S)-3-bromo-5-phenyl-4,5-dihydro-1,2-oxazole;(5R)-3-bromo-5-phenyl-4,5-dihydro-1,2-oxazole

(5S)-3-bromo-5-phenyl-4,5-dihydro-1,2-oxazole;(5R)-3-bromo-5-phenyl-4,5-dihydro-1,2-oxazole (PubChem CID 159139120) has the molecular formula C18H16Br2N2O2 and a molecular weight of 452.15 g/mol. Its IUPAC name is (5S)-3-bromo-5-phenyl-4,5-dihydro-1,2-oxazole;(5R)-3-bromo-5-phenyl-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name(5S)-3-bromo-5-phenyl-4,5-dihydro-1,2-oxazole;(5R)-3-bromo-5-phenyl-4,5-dihydro-1,2-oxazole
PubChem CID159139120
Molecular FormulaC18H16Br2N2O2
Molecular Weight452.15 g/mol
Exact Mass449.96
IUPAC Name(5S)-3-bromo-5-phenyl-4,5-dihydro-1,2-oxazole;(5R)-3-bromo-5-phenyl-4,5-dihydro-1,2-oxazole
SMILESBrC1=NO[C@@H](c2ccccc2)C1.BrC1=NO[C@H](c2ccccc2)C1
InChIInChI=1S/2C9H8BrNO/c2*10-9-6-8(12-11-9)7-4-2-1-3-5-7/h2*1-5,8H,6H2/t2*8-/m10/s1
InChIKeyKHWLYKPUXXVVMT-RMTNWKGQSA-N
XLogP5.71
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.15
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-bromo-5-phenyl-4,5-dihydro-1,2-oxazole;(5R)-3-bromo-5-phenyl-4,5-dihydro-1,2-oxazole?
The IUPAC name of (5S)-3-bromo-5-phenyl-4,5-dihydro-1,2-oxazole;(5R)-3-bromo-5-phenyl-4,5-dihydro-1,2-oxazole (CID 159139120) is (5S)-3-bromo-5-phenyl-4,5-dihydro-1,2-oxazole;(5R)-3-bromo-5-phenyl-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for (5S)-3-bromo-5-phenyl-4,5-dihydro-1,2-oxazole;(5R)-3-bromo-5-phenyl-4,5-dihydro-1,2-oxazole?
The canonical SMILES for (5S)-3-bromo-5-phenyl-4,5-dihydro-1,2-oxazole;(5R)-3-bromo-5-phenyl-4,5-dihydro-1,2-oxazole is BrC1=NO[C@@H](c2ccccc2)C1.BrC1=NO[C@H](c2ccccc2)C1.
What is the InChIKey of (5S)-3-bromo-5-phenyl-4,5-dihydro-1,2-oxazole;(5R)-3-bromo-5-phenyl-4,5-dihydro-1,2-oxazole?
The InChIKey is KHWLYKPUXXVVMT-RMTNWKGQSA-N. The full InChI is InChI=1S/2C9H8BrNO/c2*10-9-6-8(12-11-9)7-4-2-1-3-5-7/h2*1-5,8H,6H2/t2*8-/m10/s1.
What are the key properties of (5S)-3-bromo-5-phenyl-4,5-dihydro-1,2-oxazole;(5R)-3-bromo-5-phenyl-4,5-dihydro-1,2-oxazole?
(5S)-3-bromo-5-phenyl-4,5-dihydro-1,2-oxazole;(5R)-3-bromo-5-phenyl-4,5-dihydro-1,2-oxazole has a molecular weight of 452.15 g/mol, XLogP of 5.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-bromo-5-phenyl-4,5-dihydro-1,2-oxazole;(5R)-3-bromo-5-phenyl-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 159139120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).