3-bromo-1-(2,2,6-trimethylmorpholin-4-yl)prop-2-yn-1-one

C10H14BrNO2 — CID 131064900

IUPAC3-bromo-1-(2,2,6-trimethylmorpholin-4-yl)prop-2-yn-1-one
SMILESCC1CN(C(=O)C#CBr)CC(C)(C)O1
InChIInChI=1S/C10H14BrNO2/c1-8-6-12(9(13)4-5-11)7-10(2,3)14-8/h8H,6-7H2,1-3H3
InChIKeyMPDIFIWKOHIQOQ-UHFFFAOYSA-N
MW260.13 g/mol
LogP1.37
Rot. Bonds

About 3-bromo-1-(2,2,6-trimethylmorpholin-4-yl)prop-2-yn-1-one

3-bromo-1-(2,2,6-trimethylmorpholin-4-yl)prop-2-yn-1-one (PubChem CID 131064900) has the molecular formula C10H14BrNO2 and a molecular weight of 260.13 g/mol. Its IUPAC name is 3-bromo-1-(2,2,6-trimethylmorpholin-4-yl)prop-2-yn-1-one.

Molecular Properties

Compound Name3-bromo-1-(2,2,6-trimethylmorpholin-4-yl)prop-2-yn-1-one
PubChem CID131064900
Molecular FormulaC10H14BrNO2
Molecular Weight260.13 g/mol
Exact Mass259.02
IUPAC Name3-bromo-1-(2,2,6-trimethylmorpholin-4-yl)prop-2-yn-1-one
SMILESCC1CN(C(=O)C#CBr)CC(C)(C)O1
InChIInChI=1S/C10H14BrNO2/c1-8-6-12(9(13)4-5-11)7-10(2,3)14-8/h8H,6-7H2,1-3H3
InChIKeyMPDIFIWKOHIQOQ-UHFFFAOYSA-N
XLogP1.37
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.13
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-1-(2,2,6-trimethylmorpholin-4-yl)ethanone
CID 131155747
1-(2,2,6-trimethylmorpholin-4-yl)but-2-en-1-one
CID 78976791
N,N-diethyl-2,2,6-trimethylmorpholine-4-carboxamide
CID 115618659
(1-aminocyclopropyl)-(2,2,6-trimethylmorpholin-4-yl)methanone;hydrochloride
CID 119748927
[(1R,2R)-2-aminocyclopentyl]-[(6R)-2,2,6-trimethylmorpholin-4-yl]methanone
CID 124778662
[(1S,2S)-2-aminocyclopentyl]-[(6R)-2,2,6-trimethylmorpholin-4-yl]methanone
CID 124510962
1-(2,2,6-trimethylmorpholine-4-carbonyl)cyclobutane-1-carboxylic acid
CID 62097167
3-(2,2,6-trimethylmorpholine-4-carbonyl)cyclopentane-1-carboxylic acid
CID 103550624
(5-bromothiophen-2-yl)-(2,2,6-trimethylmorpholin-4-yl)methanone
CID 48688438
(2R)-3-hydroxy-2-[(2,2,6-trimethylmorpholine-4-carbonyl)amino]propanoic acid
CID 80756754
2-methyl-2-(2,2,6-trimethylmorpholine-4-carbonyl)butanenitrile
CID 114291386
2-amino-3,3,3-trifluoro-2-methyl-1-(2,2,6-trimethylmorpholin-4-yl)propan-1-one
CID 79810878

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(2,2,6-trimethylmorpholin-4-yl)prop-2-yn-1-one?
The IUPAC name of 3-bromo-1-(2,2,6-trimethylmorpholin-4-yl)prop-2-yn-1-one (CID 131064900) is 3-bromo-1-(2,2,6-trimethylmorpholin-4-yl)prop-2-yn-1-one.
What is the SMILES notation for 3-bromo-1-(2,2,6-trimethylmorpholin-4-yl)prop-2-yn-1-one?
The canonical SMILES for 3-bromo-1-(2,2,6-trimethylmorpholin-4-yl)prop-2-yn-1-one is CC1CN(C(=O)C#CBr)CC(C)(C)O1.
What is the InChIKey of 3-bromo-1-(2,2,6-trimethylmorpholin-4-yl)prop-2-yn-1-one?
The InChIKey is MPDIFIWKOHIQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrNO2/c1-8-6-12(9(13)4-5-11)7-10(2,3)14-8/h8H,6-7H2,1-3H3.
What are the key properties of 3-bromo-1-(2,2,6-trimethylmorpholin-4-yl)prop-2-yn-1-one?
3-bromo-1-(2,2,6-trimethylmorpholin-4-yl)prop-2-yn-1-one has a molecular weight of 260.13 g/mol, XLogP of 1.37, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(2,2,6-trimethylmorpholin-4-yl)prop-2-yn-1-one is sourced from PubChem (CID 131064900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).