2-bromo-6,6-dimethyl-5-morpholin-4-ylcyclohex-2-en-1-one

C12H18BrNO2 — CID 12840230

IUPAC2-bromo-6,6-dimethyl-5-morpholin-4-ylcyclohex-2-en-1-one
SMILESCC1(C)C(=O)C(Br)=CCC1N1CCOCC1
InChIInChI=1S/C12H18BrNO2/c1-12(2)10(4-3-9(13)11(12)15)14-5-7-16-8-6-14/h3,10H,4-8H2,1-2H3
InChIKeyUWRQMWIOYZKQCF-UHFFFAOYSA-N
MW288.19 g/mol
LogP1.97
Rot. Bonds1

About 2-bromo-6,6-dimethyl-5-morpholin-4-ylcyclohex-2-en-1-one

2-bromo-6,6-dimethyl-5-morpholin-4-ylcyclohex-2-en-1-one (PubChem CID 12840230) has the molecular formula C12H18BrNO2 and a molecular weight of 288.19 g/mol. Its IUPAC name is 2-bromo-6,6-dimethyl-5-morpholin-4-ylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-bromo-6,6-dimethyl-5-morpholin-4-ylcyclohex-2-en-1-one
PubChem CID12840230
Molecular FormulaC12H18BrNO2
Molecular Weight288.19 g/mol
Exact Mass287.05
IUPAC Name2-bromo-6,6-dimethyl-5-morpholin-4-ylcyclohex-2-en-1-one
SMILESCC1(C)C(=O)C(Br)=CCC1N1CCOCC1
InChIInChI=1S/C12H18BrNO2/c1-12(2)10(4-3-9(13)11(12)15)14-5-7-16-8-6-14/h3,10H,4-8H2,1-2H3
InChIKeyUWRQMWIOYZKQCF-UHFFFAOYSA-N
XLogP1.97
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.19
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6,6-dimethyl-5-morpholin-4-ylcyclohex-2-en-1-one?
The IUPAC name of 2-bromo-6,6-dimethyl-5-morpholin-4-ylcyclohex-2-en-1-one (CID 12840230) is 2-bromo-6,6-dimethyl-5-morpholin-4-ylcyclohex-2-en-1-one.
What is the SMILES notation for 2-bromo-6,6-dimethyl-5-morpholin-4-ylcyclohex-2-en-1-one?
The canonical SMILES for 2-bromo-6,6-dimethyl-5-morpholin-4-ylcyclohex-2-en-1-one is CC1(C)C(=O)C(Br)=CCC1N1CCOCC1.
What is the InChIKey of 2-bromo-6,6-dimethyl-5-morpholin-4-ylcyclohex-2-en-1-one?
The InChIKey is UWRQMWIOYZKQCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO2/c1-12(2)10(4-3-9(13)11(12)15)14-5-7-16-8-6-14/h3,10H,4-8H2,1-2H3.
What are the key properties of 2-bromo-6,6-dimethyl-5-morpholin-4-ylcyclohex-2-en-1-one?
2-bromo-6,6-dimethyl-5-morpholin-4-ylcyclohex-2-en-1-one has a molecular weight of 288.19 g/mol, XLogP of 1.97, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6,6-dimethyl-5-morpholin-4-ylcyclohex-2-en-1-one is sourced from PubChem (CID 12840230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).