magnesium;5-bromo-2-fluoropyridine-3-carbaldehyde;1-(5-bromo-2-fluoro-3-pyridinyl)ethanol;carbanide;oxolane;bromide

C18H21Br3F2MgN2O3 — CID 158248163

IUPACmagnesium;5-bromo-2-fluoropyridine-3-carbaldehyde;1-(5-bromo-2-fluoro-3-pyridinyl)ethanol;carbanide;oxolane;bromide
SMILESC1CCOC1.CC(O)c1cc(Br)cnc1F.O=Cc1cc(Br)cnc1F.[Br-].[CH3-].[Mg+2]
InChIInChI=1S/C7H7BrFNO.C6H3BrFNO.C4H8O.CH3.BrH.Mg/c1-4(11)6-2-5(8)3-10-7(6)9;7-5-1-4(3-10)6(8)9-2-5;1-2-4-5-3-1;;;/h2-4,11H,1H3;1-3H;1-4H2;1H3;1H;/q;;;-1;;+2/p-1
InChIKeyXEZXPCIPNZCXOH-UHFFFAOYSA-M
MW615.39 g/mol
LogP1.70
Rot. Bonds2

About magnesium;5-bromo-2-fluoropyridine-3-carbaldehyde;1-(5-bromo-2-fluoro-3-pyridinyl)ethanol;carbanide;oxolane;bromide

magnesium;5-bromo-2-fluoropyridine-3-carbaldehyde;1-(5-bromo-2-fluoro-3-pyridinyl)ethanol;carbanide;oxolane;bromide (PubChem CID 158248163) has the molecular formula C18H21Br3F2MgN2O3 and a molecular weight of 615.39 g/mol. Its IUPAC name is magnesium;5-bromo-2-fluoropyridine-3-carbaldehyde;1-(5-bromo-2-fluoro-3-pyridinyl)ethanol;carbanide;oxolane;bromide.

Molecular Properties

Compound Namemagnesium;5-bromo-2-fluoropyridine-3-carbaldehyde;1-(5-bromo-2-fluoro-3-pyridinyl)ethanol;carbanide;oxolane;bromide
PubChem CID158248163
Molecular FormulaC18H21Br3F2MgN2O3
Molecular Weight615.39 g/mol
Exact Mass611.89
IUPAC Namemagnesium;5-bromo-2-fluoropyridine-3-carbaldehyde;1-(5-bromo-2-fluoro-3-pyridinyl)ethanol;carbanide;oxolane;bromide
SMILESC1CCOC1.CC(O)c1cc(Br)cnc1F.O=Cc1cc(Br)cnc1F.[Br-].[CH3-].[Mg+2]
InChIInChI=1S/C7H7BrFNO.C6H3BrFNO.C4H8O.CH3.BrH.Mg/c1-4(11)6-2-5(8)3-10-7(6)9;7-5-1-4(3-10)6(8)9-2-5;1-2-4-5-3-1;;;/h2-4,11H,1H3;1-3H;1-4H2;1H3;1H;/q;;;-1;;+2/p-1
InChIKeyXEZXPCIPNZCXOH-UHFFFAOYSA-M
XLogP1.70
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.39
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of magnesium;5-bromo-2-fluoropyridine-3-carbaldehyde;1-(5-bromo-2-fluoro-3-pyridinyl)ethanol;carbanide;oxolane;bromide?
The IUPAC name of magnesium;5-bromo-2-fluoropyridine-3-carbaldehyde;1-(5-bromo-2-fluoro-3-pyridinyl)ethanol;carbanide;oxolane;bromide (CID 158248163) is magnesium;5-bromo-2-fluoropyridine-3-carbaldehyde;1-(5-bromo-2-fluoro-3-pyridinyl)ethanol;carbanide;oxolane;bromide.
What is the SMILES notation for magnesium;5-bromo-2-fluoropyridine-3-carbaldehyde;1-(5-bromo-2-fluoro-3-pyridinyl)ethanol;carbanide;oxolane;bromide?
The canonical SMILES for magnesium;5-bromo-2-fluoropyridine-3-carbaldehyde;1-(5-bromo-2-fluoro-3-pyridinyl)ethanol;carbanide;oxolane;bromide is C1CCOC1.CC(O)c1cc(Br)cnc1F.O=Cc1cc(Br)cnc1F.[Br-].[CH3-].[Mg+2].
What is the InChIKey of magnesium;5-bromo-2-fluoropyridine-3-carbaldehyde;1-(5-bromo-2-fluoro-3-pyridinyl)ethanol;carbanide;oxolane;bromide?
The InChIKey is XEZXPCIPNZCXOH-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H7BrFNO.C6H3BrFNO.C4H8O.CH3.BrH.Mg/c1-4(11)6-2-5(8)3-10-7(6)9;7-5-1-4(3-10)6(8)9-2-5;1-2-4-5-3-1;;;/h2-4,11H,1H3;1-3H;1-4H2;1H3;1H;/q;;;-1;;+2/p-1.
What are the key properties of magnesium;5-bromo-2-fluoropyridine-3-carbaldehyde;1-(5-bromo-2-fluoro-3-pyridinyl)ethanol;carbanide;oxolane;bromide?
magnesium;5-bromo-2-fluoropyridine-3-carbaldehyde;1-(5-bromo-2-fluoro-3-pyridinyl)ethanol;carbanide;oxolane;bromide has a molecular weight of 615.39 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;5-bromo-2-fluoropyridine-3-carbaldehyde;1-(5-bromo-2-fluoro-3-pyridinyl)ethanol;carbanide;oxolane;bromide is sourced from PubChem (CID 158248163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).