5,5-dichloro-3-hydroxy-2-methyl-2-phenyl-4-(trichloromethyl)-1,3-oxazinan-6-one

C12H10Cl5NO3 — CID 21322128

IUPAC5,5-dichloro-3-hydroxy-2-methyl-2-phenyl-4-(trichloromethyl)-1,3-oxazinan-6-one
SMILESCC1(c2ccccc2)OC(=O)C(Cl)(Cl)C(C(Cl)(Cl)Cl)N1O
InChIInChI=1S/C12H10Cl5NO3/c1-10(7-5-3-2-4-6-7)18(20)8(12(15,16)17)11(13,14)9(19)21-10/h2-6,8,20H,1H3
InChIKeyIRDVUPMARCYTIW-UHFFFAOYSA-N
MW393.48 g/mol
LogP4.02
Rot. Bonds1

About 5,5-dichloro-3-hydroxy-2-methyl-2-phenyl-4-(trichloromethyl)-1,3-oxazinan-6-one

5,5-dichloro-3-hydroxy-2-methyl-2-phenyl-4-(trichloromethyl)-1,3-oxazinan-6-one (PubChem CID 21322128) has the molecular formula C12H10Cl5NO3 and a molecular weight of 393.48 g/mol. Its IUPAC name is 5,5-dichloro-3-hydroxy-2-methyl-2-phenyl-4-(trichloromethyl)-1,3-oxazinan-6-one.

Molecular Properties

Compound Name5,5-dichloro-3-hydroxy-2-methyl-2-phenyl-4-(trichloromethyl)-1,3-oxazinan-6-one
PubChem CID21322128
Molecular FormulaC12H10Cl5NO3
Molecular Weight393.48 g/mol
Exact Mass390.91
IUPAC Name5,5-dichloro-3-hydroxy-2-methyl-2-phenyl-4-(trichloromethyl)-1,3-oxazinan-6-one
SMILESCC1(c2ccccc2)OC(=O)C(Cl)(Cl)C(C(Cl)(Cl)Cl)N1O
InChIInChI=1S/C12H10Cl5NO3/c1-10(7-5-3-2-4-6-7)18(20)8(12(15,16)17)11(13,14)9(19)21-10/h2-6,8,20H,1H3
InChIKeyIRDVUPMARCYTIW-UHFFFAOYSA-N
XLogP4.02
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,5-dichloro-3-hydroxy-2-methyl-2-phenyl-4-(trichloromethyl)-1,3-oxazinan-6-one?
The IUPAC name of 5,5-dichloro-3-hydroxy-2-methyl-2-phenyl-4-(trichloromethyl)-1,3-oxazinan-6-one (CID 21322128) is 5,5-dichloro-3-hydroxy-2-methyl-2-phenyl-4-(trichloromethyl)-1,3-oxazinan-6-one.
What is the SMILES notation for 5,5-dichloro-3-hydroxy-2-methyl-2-phenyl-4-(trichloromethyl)-1,3-oxazinan-6-one?
The canonical SMILES for 5,5-dichloro-3-hydroxy-2-methyl-2-phenyl-4-(trichloromethyl)-1,3-oxazinan-6-one is CC1(c2ccccc2)OC(=O)C(Cl)(Cl)C(C(Cl)(Cl)Cl)N1O.
What is the InChIKey of 5,5-dichloro-3-hydroxy-2-methyl-2-phenyl-4-(trichloromethyl)-1,3-oxazinan-6-one?
The InChIKey is IRDVUPMARCYTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl5NO3/c1-10(7-5-3-2-4-6-7)18(20)8(12(15,16)17)11(13,14)9(19)21-10/h2-6,8,20H,1H3.
What are the key properties of 5,5-dichloro-3-hydroxy-2-methyl-2-phenyl-4-(trichloromethyl)-1,3-oxazinan-6-one?
5,5-dichloro-3-hydroxy-2-methyl-2-phenyl-4-(trichloromethyl)-1,3-oxazinan-6-one has a molecular weight of 393.48 g/mol, XLogP of 4.02, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dichloro-3-hydroxy-2-methyl-2-phenyl-4-(trichloromethyl)-1,3-oxazinan-6-one is sourced from PubChem (CID 21322128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).