(4S)-4-(3,4-dibromophenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride

C12H14Br2ClNO2 — CID 171187418

IUPAC(4S)-4-(3,4-dibromophenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
SMILESCC1(C)COC(=O)N[C@H]1c1ccc(Br)c(Br)c1.Cl
InChIInChI=1S/C12H13Br2NO2.ClH/c1-12(2)6-17-11(16)15-10(12)7-3-4-8(13)9(14)5-7;/h3-5,10H,6H2,1-2H3,(H,15,16);1H/t10-;/m0./s1
InChIKeyBQPLLXSXBMEKEI-PPHPATTJSA-N
MW399.51 g/mol
LogP4.44
Rot. Bonds1

About (4S)-4-(3,4-dibromophenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride

(4S)-4-(3,4-dibromophenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride (PubChem CID 171187418) has the molecular formula C12H14Br2ClNO2 and a molecular weight of 399.51 g/mol. Its IUPAC name is (4S)-4-(3,4-dibromophenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride.

Molecular Properties

Compound Name(4S)-4-(3,4-dibromophenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
PubChem CID171187418
Molecular FormulaC12H14Br2ClNO2
Molecular Weight399.51 g/mol
Exact Mass396.91
IUPAC Name(4S)-4-(3,4-dibromophenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
SMILESCC1(C)COC(=O)N[C@H]1c1ccc(Br)c(Br)c1.Cl
InChIInChI=1S/C12H13Br2NO2.ClH/c1-12(2)6-17-11(16)15-10(12)7-3-4-8(13)9(14)5-7;/h3-5,10H,6H2,1-2H3,(H,15,16);1H/t10-;/m0./s1
InChIKeyBQPLLXSXBMEKEI-PPHPATTJSA-N
XLogP4.44
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4R)-4-(4-bromo-3-fluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one
CID 171187865
(4S)-4-(3-bromo-4-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171186730
(4R)-4-(3,4-difluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171188446
(4R)-5,5-dimethyl-4-naphthalen-2-yl-1,3-oxazinan-2-one;hydrochloride
CID 171187804
(4S)-4-(3,4-dichlorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one
CID 171186417
(4S)-4-(4-chloro-3-methylphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171187188
(4R)-5,5-dimethyl-4-(3-methylphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171188502
(4S)-4-(2-bromo-5-fluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171187938
(4S)-4-(2-bromo-5-hydroxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171187952
(4S)-4-(3-hydroxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171186127
(4R)-4-(3-methoxy-4-methylphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171188110
(4R)-4-(2-bromophenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171186085

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(3,4-dibromophenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride?
The IUPAC name of (4S)-4-(3,4-dibromophenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride (CID 171187418) is (4S)-4-(3,4-dibromophenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride.
What is the SMILES notation for (4S)-4-(3,4-dibromophenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride?
The canonical SMILES for (4S)-4-(3,4-dibromophenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride is CC1(C)COC(=O)N[C@H]1c1ccc(Br)c(Br)c1.Cl.
What is the InChIKey of (4S)-4-(3,4-dibromophenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride?
The InChIKey is BQPLLXSXBMEKEI-PPHPATTJSA-N. The full InChI is InChI=1S/C12H13Br2NO2.ClH/c1-12(2)6-17-11(16)15-10(12)7-3-4-8(13)9(14)5-7;/h3-5,10H,6H2,1-2H3,(H,15,16);1H/t10-;/m0./s1.
What are the key properties of (4S)-4-(3,4-dibromophenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride?
(4S)-4-(3,4-dibromophenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride has a molecular weight of 399.51 g/mol, XLogP of 4.44, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(3,4-dibromophenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride is sourced from PubChem (CID 171187418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).