magnesium;ethane;methane;methyl 2-bromo-4-chlorobenzoate;methyl 4-chloro-2-ethylbenzoate;bromide

C21H26Br2Cl2MgO4 — CID 162251541

IUPACmagnesium;ethane;methane;methyl 2-bromo-4-chlorobenzoate;methyl 4-chloro-2-ethylbenzoate;bromide
SMILESC.CCc1cc(Cl)ccc1C(=O)OC.COC(=O)c1ccc(Cl)cc1Br.[Br-].[CH2-]C.[Mg+2]
InChIInChI=1S/C10H11ClO2.C8H6BrClO2.C2H5.CH4.BrH.Mg/c1-3-7-6-8(11)4-5-9(7)10(12)13-2;1-12-8(11)6-3-2-5(10)4-7(6)9;1-2;;;/h4-6H,3H2,1-2H3;2-4H,1H3;1H2,2H3;1H4;1H;/q;;-1;;;+2/p-1
InChIKeyNUABIIZXRWUCGF-UHFFFAOYSA-M
MW597.45 g/mol
LogP3.68
Rot. Bonds3

About magnesium;ethane;methane;methyl 2-bromo-4-chlorobenzoate;methyl 4-chloro-2-ethylbenzoate;bromide

magnesium;ethane;methane;methyl 2-bromo-4-chlorobenzoate;methyl 4-chloro-2-ethylbenzoate;bromide (PubChem CID 162251541) has the molecular formula C21H26Br2Cl2MgO4 and a molecular weight of 597.45 g/mol. Its IUPAC name is magnesium;ethane;methane;methyl 2-bromo-4-chlorobenzoate;methyl 4-chloro-2-ethylbenzoate;bromide.

Molecular Properties

Compound Namemagnesium;ethane;methane;methyl 2-bromo-4-chlorobenzoate;methyl 4-chloro-2-ethylbenzoate;bromide
PubChem CID162251541
Molecular FormulaC21H26Br2Cl2MgO4
Molecular Weight597.45 g/mol
Exact Mass593.94
IUPAC Namemagnesium;ethane;methane;methyl 2-bromo-4-chlorobenzoate;methyl 4-chloro-2-ethylbenzoate;bromide
SMILESC.CCc1cc(Cl)ccc1C(=O)OC.COC(=O)c1ccc(Cl)cc1Br.[Br-].[CH2-]C.[Mg+2]
InChIInChI=1S/C10H11ClO2.C8H6BrClO2.C2H5.CH4.BrH.Mg/c1-3-7-6-8(11)4-5-9(7)10(12)13-2;1-12-8(11)6-3-2-5(10)4-7(6)9;1-2;;;/h4-6H,3H2,1-2H3;2-4H,1H3;1H2,2H3;1H4;1H;/q;;-1;;;+2/p-1
InChIKeyNUABIIZXRWUCGF-UHFFFAOYSA-M
XLogP3.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.45
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of magnesium;ethane;methane;methyl 2-bromo-4-chlorobenzoate;methyl 4-chloro-2-ethylbenzoate;bromide?
The IUPAC name of magnesium;ethane;methane;methyl 2-bromo-4-chlorobenzoate;methyl 4-chloro-2-ethylbenzoate;bromide (CID 162251541) is magnesium;ethane;methane;methyl 2-bromo-4-chlorobenzoate;methyl 4-chloro-2-ethylbenzoate;bromide.
What is the SMILES notation for magnesium;ethane;methane;methyl 2-bromo-4-chlorobenzoate;methyl 4-chloro-2-ethylbenzoate;bromide?
The canonical SMILES for magnesium;ethane;methane;methyl 2-bromo-4-chlorobenzoate;methyl 4-chloro-2-ethylbenzoate;bromide is C.CCc1cc(Cl)ccc1C(=O)OC.COC(=O)c1ccc(Cl)cc1Br.[Br-].[CH2-]C.[Mg+2].
What is the InChIKey of magnesium;ethane;methane;methyl 2-bromo-4-chlorobenzoate;methyl 4-chloro-2-ethylbenzoate;bromide?
The InChIKey is NUABIIZXRWUCGF-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H11ClO2.C8H6BrClO2.C2H5.CH4.BrH.Mg/c1-3-7-6-8(11)4-5-9(7)10(12)13-2;1-12-8(11)6-3-2-5(10)4-7(6)9;1-2;;;/h4-6H,3H2,1-2H3;2-4H,1H3;1H2,2H3;1H4;1H;/q;;-1;;;+2/p-1.
What are the key properties of magnesium;ethane;methane;methyl 2-bromo-4-chlorobenzoate;methyl 4-chloro-2-ethylbenzoate;bromide?
magnesium;ethane;methane;methyl 2-bromo-4-chlorobenzoate;methyl 4-chloro-2-ethylbenzoate;bromide has a molecular weight of 597.45 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;ethane;methane;methyl 2-bromo-4-chlorobenzoate;methyl 4-chloro-2-ethylbenzoate;bromide is sourced from PubChem (CID 162251541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).