magnesium;hydride;2-(4-methylanilino)acetic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate

C16H23MgNO5 — CID 173015504

IUPACmagnesium;hydride;2-(4-methylanilino)acetic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1CO1.Cc1ccc(NCC(=O)O)cc1.[H-].[H-].[Mg+2]
InChIInChI=1S/C9H11NO2.C7H10O3.Mg.2H/c1-7-2-4-8(5-3-7)10-6-9(11)12;1-5(2)7(8)10-4-6-3-9-6;;;/h2-5,10H,6H2,1H3,(H,11,12);6H,1,3-4H2,2H3;;;/q;;+2;2*-1
InChIKeyCJFFEVIQZUATQZ-UHFFFAOYSA-N
MW333.67 g/mol
LogP1.84
Rot. Bonds6

About magnesium;hydride;2-(4-methylanilino)acetic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate

magnesium;hydride;2-(4-methylanilino)acetic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate (PubChem CID 173015504) has the molecular formula C16H23MgNO5 and a molecular weight of 333.67 g/mol. Its IUPAC name is magnesium;hydride;2-(4-methylanilino)acetic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Namemagnesium;hydride;2-(4-methylanilino)acetic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate
PubChem CID173015504
Molecular FormulaC16H23MgNO5
Molecular Weight333.67 g/mol
Exact Mass333.14
IUPAC Namemagnesium;hydride;2-(4-methylanilino)acetic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1CO1.Cc1ccc(NCC(=O)O)cc1.[H-].[H-].[Mg+2]
InChIInChI=1S/C9H11NO2.C7H10O3.Mg.2H/c1-7-2-4-8(5-3-7)10-6-9(11)12;1-5(2)7(8)10-4-6-3-9-6;;;/h2-5,10H,6H2,1H3,(H,11,12);6H,1,3-4H2,2H3;;;/q;;+2;2*-1
InChIKeyCJFFEVIQZUATQZ-UHFFFAOYSA-N
XLogP1.84
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.67
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of magnesium;hydride;2-(4-methylanilino)acetic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate?
The IUPAC name of magnesium;hydride;2-(4-methylanilino)acetic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate (CID 173015504) is magnesium;hydride;2-(4-methylanilino)acetic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate.
What is the SMILES notation for magnesium;hydride;2-(4-methylanilino)acetic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate?
The canonical SMILES for magnesium;hydride;2-(4-methylanilino)acetic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC1CO1.Cc1ccc(NCC(=O)O)cc1.[H-].[H-].[Mg+2].
What is the InChIKey of magnesium;hydride;2-(4-methylanilino)acetic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate?
The InChIKey is CJFFEVIQZUATQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2.C7H10O3.Mg.2H/c1-7-2-4-8(5-3-7)10-6-9(11)12;1-5(2)7(8)10-4-6-3-9-6;;;/h2-5,10H,6H2,1H3,(H,11,12);6H,1,3-4H2,2H3;;;/q;;+2;2*-1.
What are the key properties of magnesium;hydride;2-(4-methylanilino)acetic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate?
magnesium;hydride;2-(4-methylanilino)acetic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate has a molecular weight of 333.67 g/mol, XLogP of 1.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;hydride;2-(4-methylanilino)acetic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate is sourced from PubChem (CID 173015504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).