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

C11H13Br2NO3 — CID 177314291

IUPAC2,6-dibromo-4-hydroxy-4-(morpholin-4-ylmethyl)cyclohexa-2,5-dien-1-one
SMILESO=C1C(Br)=CC(O)(CN2CCOCC2)C=C1Br
InChIInChI=1S/C11H13Br2NO3/c12-8-5-11(16,6-9(13)10(8)15)7-14-1-3-17-4-2-14/h5-6,16H,1-4,7H2
InChIKeyMRPHRSPZOYIHQY-UHFFFAOYSA-N
MW367.04 g/mol
LogP1.19
Rot. Bonds2

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

2,6-dibromo-4-hydroxy-4-(morpholin-4-ylmethyl)cyclohexa-2,5-dien-1-one (PubChem CID 177314291) has the molecular formula C11H13Br2NO3 and a molecular weight of 367.04 g/mol. Its IUPAC name is 2,6-dibromo-4-hydroxy-4-(morpholin-4-ylmethyl)cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,6-dibromo-4-hydroxy-4-(morpholin-4-ylmethyl)cyclohexa-2,5-dien-1-one
PubChem CID177314291
Molecular FormulaC11H13Br2NO3
Molecular Weight367.04 g/mol
Exact Mass364.93
IUPAC Name2,6-dibromo-4-hydroxy-4-(morpholin-4-ylmethyl)cyclohexa-2,5-dien-1-one
SMILESO=C1C(Br)=CC(O)(CN2CCOCC2)C=C1Br
InChIInChI=1S/C11H13Br2NO3/c12-8-5-11(16,6-9(13)10(8)15)7-14-1-3-17-4-2-14/h5-6,16H,1-4,7H2
InChIKeyMRPHRSPZOYIHQY-UHFFFAOYSA-N
XLogP1.19
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.04
LogP ≤ 51.19
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-(2-morpholin-4-ylethyl)cyclohexa-2,5-dien-1-one
CID 177314278
(3S)-6-bromo-3-morpholin-4-yl-3-(morpholin-4-ylmethyl)-2H-chromen-4-one
CID 51622498
1-(morpholin-4-ylmethyl)cyclopropane-1-carboxylic acid
CID 68756904
3-[(4-hydroxyoxan-4-yl)methyl]-1,3-oxazolidin-2-one
CID 104550613
(3S)-3-(morpholin-4-ylmethyl)-1-morpholin-4-ylsulfonylpyrrolidin-3-ol
CID 124946623
[4-(morpholin-4-ylmethyl)oxan-4-yl] acetate
CID 90440424
1-[(4-hydroxyoxan-4-yl)methyl]pyrrole-2,5-dione
CID 81130834
1-(4-bromophenyl)-2-morpholin-4-ylethanone;hydrochloride
CID 24747690
(1R,2S,6S,7S)-4-(2-morpholin-4-ylethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6559550
3-[2-[3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl]imidazolidine-2,4-dione
CID 132649347
(4S)-3,3-dimethyl-4-(morpholin-4-ylmethyl)-1-pyrimidin-2-ylpiperidin-4-ol
CID 97146942
4-(1-tricyclo[4.3.1.13,8]undecanylmethyl)morpholine;hydrochloride
CID 2858113

Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-4-hydroxy-4-(morpholin-4-ylmethyl)cyclohexa-2,5-dien-1-one?
The IUPAC name of 2,6-dibromo-4-hydroxy-4-(morpholin-4-ylmethyl)cyclohexa-2,5-dien-1-one (CID 177314291) is 2,6-dibromo-4-hydroxy-4-(morpholin-4-ylmethyl)cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,6-dibromo-4-hydroxy-4-(morpholin-4-ylmethyl)cyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,6-dibromo-4-hydroxy-4-(morpholin-4-ylmethyl)cyclohexa-2,5-dien-1-one is O=C1C(Br)=CC(O)(CN2CCOCC2)C=C1Br.
What is the InChIKey of 2,6-dibromo-4-hydroxy-4-(morpholin-4-ylmethyl)cyclohexa-2,5-dien-1-one?
The InChIKey is MRPHRSPZOYIHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Br2NO3/c12-8-5-11(16,6-9(13)10(8)15)7-14-1-3-17-4-2-14/h5-6,16H,1-4,7H2.
What are the key properties of 2,6-dibromo-4-hydroxy-4-(morpholin-4-ylmethyl)cyclohexa-2,5-dien-1-one?
2,6-dibromo-4-hydroxy-4-(morpholin-4-ylmethyl)cyclohexa-2,5-dien-1-one has a molecular weight of 367.04 g/mol, XLogP of 1.19, 2 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-(morpholin-4-ylmethyl)cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 177314291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).