2,6-dibromo-4-hydroxy-4-(2-morpholin-4-ylethyl)cyclohexa-2,5-dien-1-one

C12H15Br2NO3 — CID 177314278

IUPAC2,6-dibromo-4-hydroxy-4-(2-morpholin-4-ylethyl)cyclohexa-2,5-dien-1-one
SMILESO=C1C(Br)=CC(O)(CCN2CCOCC2)C=C1Br
InChIInChI=1S/C12H15Br2NO3/c13-9-7-12(17,8-10(14)11(9)16)1-2-15-3-5-18-6-4-15/h7-8,17H,1-6H2
InChIKeyXBLYWRPWSYBXOK-UHFFFAOYSA-N
MW381.06 g/mol
LogP1.58
Rot. Bonds3

About 2,6-dibromo-4-hydroxy-4-(2-morpholin-4-ylethyl)cyclohexa-2,5-dien-1-one

2,6-dibromo-4-hydroxy-4-(2-morpholin-4-ylethyl)cyclohexa-2,5-dien-1-one (PubChem CID 177314278) has the molecular formula C12H15Br2NO3 and a molecular weight of 381.06 g/mol. Its IUPAC name is 2,6-dibromo-4-hydroxy-4-(2-morpholin-4-ylethyl)cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,6-dibromo-4-hydroxy-4-(2-morpholin-4-ylethyl)cyclohexa-2,5-dien-1-one
PubChem CID177314278
Molecular FormulaC12H15Br2NO3
Molecular Weight381.06 g/mol
Exact Mass378.94
IUPAC Name2,6-dibromo-4-hydroxy-4-(2-morpholin-4-ylethyl)cyclohexa-2,5-dien-1-one
SMILESO=C1C(Br)=CC(O)(CCN2CCOCC2)C=C1Br
InChIInChI=1S/C12H15Br2NO3/c13-9-7-12(17,8-10(14)11(9)16)1-2-15-3-5-18-6-4-15/h7-8,17H,1-6H2
InChIKeyXBLYWRPWSYBXOK-UHFFFAOYSA-N
XLogP1.58
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.06
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Related Compounds

2,6-dibromo-4-hydroxy-4-(morpholin-4-ylmethyl)cyclohexa-2,5-dien-1-one
CID 177314291
(1R,2S,6S,7S)-4-(2-morpholin-4-ylethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6559550
1-(3-morpholin-4-ylpropyl)cyclopropan-1-ol
CID 115073591
2,6-dibromo-4-(3-morpholin-4-ylpropyl)phenol
CID 170869303
1-(2-morpholin-4-ylethyl)cyclopentane-1-carboxylic acid
CID 22660163
3-morpholin-4-ylpropanoyl chloride
CID 18967893
4-[2-(2-morpholin-4-ylethylsulfonyl)ethyl]morpholine
CID 139839803
3-morpholin-4-ylpropanoyl chloride;hydrochloride
CID 19856369
4-[3-[3,5-bis(3-morpholin-4-ylpropyl)phenyl]propyl]morpholine
CID 170870147
3-(2-morpholin-4-ylethyl)pyrrolidine-3-carboxylic acid
CID 79425835
2-bromo-5,6-dimethyl-3-(2-morpholin-4-ylethylamino)cyclohexa-2,5-diene-1,4-dione
CID 175666061
2-(2-morpholin-4-ylethyl)-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 2766172

Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-4-hydroxy-4-(2-morpholin-4-ylethyl)cyclohexa-2,5-dien-1-one?
The IUPAC name of 2,6-dibromo-4-hydroxy-4-(2-morpholin-4-ylethyl)cyclohexa-2,5-dien-1-one (CID 177314278) is 2,6-dibromo-4-hydroxy-4-(2-morpholin-4-ylethyl)cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,6-dibromo-4-hydroxy-4-(2-morpholin-4-ylethyl)cyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,6-dibromo-4-hydroxy-4-(2-morpholin-4-ylethyl)cyclohexa-2,5-dien-1-one is O=C1C(Br)=CC(O)(CCN2CCOCC2)C=C1Br.
What is the InChIKey of 2,6-dibromo-4-hydroxy-4-(2-morpholin-4-ylethyl)cyclohexa-2,5-dien-1-one?
The InChIKey is XBLYWRPWSYBXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Br2NO3/c13-9-7-12(17,8-10(14)11(9)16)1-2-15-3-5-18-6-4-15/h7-8,17H,1-6H2.
What are the key properties of 2,6-dibromo-4-hydroxy-4-(2-morpholin-4-ylethyl)cyclohexa-2,5-dien-1-one?
2,6-dibromo-4-hydroxy-4-(2-morpholin-4-ylethyl)cyclohexa-2,5-dien-1-one has a molecular weight of 381.06 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-4-hydroxy-4-(2-morpholin-4-ylethyl)cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 177314278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).