magnesium;1-(5-bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)propan-2-ol;carbanide;oxolane;bromide

C20H27Br3MgN2O3 — CID 160861479

IUPACmagnesium;1-(5-bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)propan-2-ol;carbanide;oxolane;bromide
SMILESC1CCOC1.CC(=O)c1cncc(Br)c1.CC(C)(O)c1cncc(Br)c1.[Br-].[CH3-].[Mg+2]
InChIInChI=1S/C8H10BrNO.C7H6BrNO.C4H8O.CH3.BrH.Mg/c1-8(2,11)6-3-7(9)5-10-4-6;1-5(10)6-2-7(8)4-9-3-6;1-2-4-5-3-1;;;/h3-5,11H,1-2H3;2-4H,1H3;1-4H2;1H3;1H;/q;;;-1;;+2/p-1
InChIKeyYTLPAYLUGNQLHV-UHFFFAOYSA-M
MW607.46 g/mol
LogP1.99
Rot. Bonds2

About magnesium;1-(5-bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)propan-2-ol;carbanide;oxolane;bromide

magnesium;1-(5-bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)propan-2-ol;carbanide;oxolane;bromide (PubChem CID 160861479) has the molecular formula C20H27Br3MgN2O3 and a molecular weight of 607.46 g/mol. Its IUPAC name is magnesium;1-(5-bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)propan-2-ol;carbanide;oxolane;bromide.

Molecular Properties

Compound Namemagnesium;1-(5-bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)propan-2-ol;carbanide;oxolane;bromide
PubChem CID160861479
Molecular FormulaC20H27Br3MgN2O3
Molecular Weight607.46 g/mol
Exact Mass603.94
IUPAC Namemagnesium;1-(5-bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)propan-2-ol;carbanide;oxolane;bromide
SMILESC1CCOC1.CC(=O)c1cncc(Br)c1.CC(C)(O)c1cncc(Br)c1.[Br-].[CH3-].[Mg+2]
InChIInChI=1S/C8H10BrNO.C7H6BrNO.C4H8O.CH3.BrH.Mg/c1-8(2,11)6-3-7(9)5-10-4-6;1-5(10)6-2-7(8)4-9-3-6;1-2-4-5-3-1;;;/h3-5,11H,1-2H3;2-4H,1H3;1-4H2;1H3;1H;/q;;;-1;;+2/p-1
InChIKeyYTLPAYLUGNQLHV-UHFFFAOYSA-M
XLogP1.99
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.46
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(5-bromo-3-pyridinyl)ethanone
CID 820423
bis(3-bromo-5-(2-methoxypropan-2-yl)pyridine);2-(5-bromo-3-pyridinyl)propan-2-ol;3-isocyano-5-(2-methoxypropan-2-yl)pyridine;methane;oxolane
CID 159122934
CID 158838022
CID 158838022
1-(5-bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)-1,1,1-trifluoropropan-2-ol;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;[5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]boronic acid;trimethyl(trifluoromethyl)silane
CID 157379627
ethyl 2-(5-bromo-3-pyridinyl)-2-methylpropanoate
CID 71742853
bis(5-bromo-3-pyridinyl)methanone
CID 150630113
methyl 5-(2-hydroxypropan-2-yl)pyridine-3-carboxylate
CID 66684512
5-bromo-N-(2-hydroxy-2-methylbutyl)pyridine-3-carboxamide
CID 65111151
1-(5-bromo-3-pyridinyl)-1-fluoro-2,2-dimethylpropan-1-ol
CID 151263552
5-bromo-N-[(4-methyloxan-4-yl)methyl]pyridine-3-carboxamide
CID 113252985
5-bromo-N-(3-methyloxolan-3-yl)pyridine-3-carboxamide
CID 115769193
(4-acetylphenyl) 5-bromopyridine-3-carboxylate
CID 3260488

Frequently Asked Questions

What is the IUPAC name of magnesium;1-(5-bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)propan-2-ol;carbanide;oxolane;bromide?
The IUPAC name of magnesium;1-(5-bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)propan-2-ol;carbanide;oxolane;bromide (CID 160861479) is magnesium;1-(5-bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)propan-2-ol;carbanide;oxolane;bromide.
What is the SMILES notation for magnesium;1-(5-bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)propan-2-ol;carbanide;oxolane;bromide?
The canonical SMILES for magnesium;1-(5-bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)propan-2-ol;carbanide;oxolane;bromide is C1CCOC1.CC(=O)c1cncc(Br)c1.CC(C)(O)c1cncc(Br)c1.[Br-].[CH3-].[Mg+2].
What is the InChIKey of magnesium;1-(5-bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)propan-2-ol;carbanide;oxolane;bromide?
The InChIKey is YTLPAYLUGNQLHV-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H10BrNO.C7H6BrNO.C4H8O.CH3.BrH.Mg/c1-8(2,11)6-3-7(9)5-10-4-6;1-5(10)6-2-7(8)4-9-3-6;1-2-4-5-3-1;;;/h3-5,11H,1-2H3;2-4H,1H3;1-4H2;1H3;1H;/q;;;-1;;+2/p-1.
What are the key properties of magnesium;1-(5-bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)propan-2-ol;carbanide;oxolane;bromide?
magnesium;1-(5-bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)propan-2-ol;carbanide;oxolane;bromide has a molecular weight of 607.46 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;1-(5-bromo-3-pyridinyl)ethanone;2-(5-bromo-3-pyridinyl)propan-2-ol;carbanide;oxolane;bromide is sourced from PubChem (CID 160861479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).