(6S)-5-(3-bromo-4-chlorophenyl)-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one

C10H8BrClN2O2 — CID 171484161

IUPAC(6S)-5-(3-bromo-4-chlorophenyl)-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESC[C@@H]1OC(=O)NN=C1c1ccc(Cl)c(Br)c1
InChIInChI=1S/C10H8BrClN2O2/c1-5-9(13-14-10(15)16-5)6-2-3-8(12)7(11)4-6/h2-5H,1H3,(H,14,15)/t5-/m0/s1
InChIKeyJTTGOVIXRHRXFU-YFKPBYRVSA-N
MW303.54 g/mol
LogP2.93
Rot. Bonds1

About (6S)-5-(3-bromo-4-chlorophenyl)-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one

(6S)-5-(3-bromo-4-chlorophenyl)-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one (PubChem CID 171484161) has the molecular formula C10H8BrClN2O2 and a molecular weight of 303.54 g/mol. Its IUPAC name is (6S)-5-(3-bromo-4-chlorophenyl)-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one.

Molecular Properties

Compound Name(6S)-5-(3-bromo-4-chlorophenyl)-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one
PubChem CID171484161
Molecular FormulaC10H8BrClN2O2
Molecular Weight303.54 g/mol
Exact Mass301.95
IUPAC Name(6S)-5-(3-bromo-4-chlorophenyl)-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESC[C@@H]1OC(=O)NN=C1c1ccc(Cl)c(Br)c1
InChIInChI=1S/C10H8BrClN2O2/c1-5-9(13-14-10(15)16-5)6-2-3-8(12)7(11)4-6/h2-5H,1H3,(H,14,15)/t5-/m0/s1
InChIKeyJTTGOVIXRHRXFU-YFKPBYRVSA-N
XLogP2.93
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.54
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6S)-5-(3-bromo-4-chlorophenyl)-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one?
The IUPAC name of (6S)-5-(3-bromo-4-chlorophenyl)-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one (CID 171484161) is (6S)-5-(3-bromo-4-chlorophenyl)-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one.
What is the SMILES notation for (6S)-5-(3-bromo-4-chlorophenyl)-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one?
The canonical SMILES for (6S)-5-(3-bromo-4-chlorophenyl)-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one is C[C@@H]1OC(=O)NN=C1c1ccc(Cl)c(Br)c1.
What is the InChIKey of (6S)-5-(3-bromo-4-chlorophenyl)-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one?
The InChIKey is JTTGOVIXRHRXFU-YFKPBYRVSA-N. The full InChI is InChI=1S/C10H8BrClN2O2/c1-5-9(13-14-10(15)16-5)6-2-3-8(12)7(11)4-6/h2-5H,1H3,(H,14,15)/t5-/m0/s1.
What are the key properties of (6S)-5-(3-bromo-4-chlorophenyl)-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one?
(6S)-5-(3-bromo-4-chlorophenyl)-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one has a molecular weight of 303.54 g/mol, XLogP of 2.93, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-5-(3-bromo-4-chlorophenyl)-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one is sourced from PubChem (CID 171484161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).