magnesium;2-chloroacetate;prop-2-enoate

C5H5ClMgO4 — CID 22987449

IUPACmagnesium;2-chloroacetate;prop-2-enoate
SMILESC=CC(=O)[O-].O=C([O-])CCl.[Mg+2]
InChIInChI=1S/C3H4O2.C2H3ClO2.Mg/c1-2-3(4)5;3-1-2(4)5;/h2H,1H2,(H,4,5);1H2,(H,4,5);/q;;+2/p-2
InChIKeyJUQUHSNKIGGARQ-UHFFFAOYSA-L
MW188.85 g/mol
LogP-2.48
Rot. Bonds2

About magnesium;2-chloroacetate;prop-2-enoate

magnesium;2-chloroacetate;prop-2-enoate (PubChem CID 22987449) has the molecular formula C5H5ClMgO4 and a molecular weight of 188.85 g/mol. Its IUPAC name is magnesium;2-chloroacetate;prop-2-enoate.

Molecular Properties

Compound Namemagnesium;2-chloroacetate;prop-2-enoate
PubChem CID22987449
Molecular FormulaC5H5ClMgO4
Molecular Weight188.85 g/mol
Exact Mass187.97
IUPAC Namemagnesium;2-chloroacetate;prop-2-enoate
SMILESC=CC(=O)[O-].O=C([O-])CCl.[Mg+2]
InChIInChI=1S/C3H4O2.C2H3ClO2.Mg/c1-2-3(4)5;3-1-2(4)5;/h2H,1H2,(H,4,5);1H2,(H,4,5);/q;;+2/p-2
InChIKeyJUQUHSNKIGGARQ-UHFFFAOYSA-L
XLogP-2.48
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.85
LogP ≤ 5-2.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

magnesium;2-chloroacetate;chloride
CID 18003403
beryllium bis(2-chloroacetate)
CID 146405283
prop-2-enoate;tin(4+)
CID 22321076
tris(2-chloroacetate);iron(3+)
CID 54761770
europium(2+);bis(prop-2-enoate)
CID 19816716
cobalt(2+);prop-2-enoate
CID 22476955
chloroethane;prop-2-enoate;trimethylazanium
CID 146313295
potassium;sodium;bis(2-chloroacetate)
CID 157286926
barium(2+);lead(2+);tetrakis(prop-2-enoate)
CID 159431498
aluminum;bis(prop-2-enoate);chloride
CID 175698276
lithium;cobalt(2+);hydride;bis(prop-2-enoate)
CID 173125641
copper;2-azanidylethylazanide;bis(prop-2-enoate)
CID 131844736

Frequently Asked Questions

What is the IUPAC name of magnesium;2-chloroacetate;prop-2-enoate?
The IUPAC name of magnesium;2-chloroacetate;prop-2-enoate (CID 22987449) is magnesium;2-chloroacetate;prop-2-enoate.
What is the SMILES notation for magnesium;2-chloroacetate;prop-2-enoate?
The canonical SMILES for magnesium;2-chloroacetate;prop-2-enoate is C=CC(=O)[O-].O=C([O-])CCl.[Mg+2].
What is the InChIKey of magnesium;2-chloroacetate;prop-2-enoate?
The InChIKey is JUQUHSNKIGGARQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C3H4O2.C2H3ClO2.Mg/c1-2-3(4)5;3-1-2(4)5;/h2H,1H2,(H,4,5);1H2,(H,4,5);/q;;+2/p-2.
What are the key properties of magnesium;2-chloroacetate;prop-2-enoate?
magnesium;2-chloroacetate;prop-2-enoate has a molecular weight of 188.85 g/mol, XLogP of -2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;2-chloroacetate;prop-2-enoate is sourced from PubChem (CID 22987449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).