magnesium;1-[2-(phenoxy)ethyl]pyrrolidine;bromide

C12H16BrMgNO — CID 76518948

IUPACmagnesium;1-[2-(phenoxy)ethyl]pyrrolidine;bromide
SMILES[Br-].[Mg+2].[c-]1ccc(OCCN2CCCC2)cc1
InChIInChI=1S/C12H16NO.BrH.Mg/c1-2-6-12(7-3-1)14-11-10-13-8-4-5-9-13;;/h2-3,6-7H,4-5,8-11H2;1H;/q-1;;+2/p-1
InChIKeyIBJMTKOUTUSDKW-UHFFFAOYSA-M
MW294.47 g/mol
LogP-1.42
Rot. Bonds4

About magnesium;1-[2-(phenoxy)ethyl]pyrrolidine;bromide

magnesium;1-[2-(phenoxy)ethyl]pyrrolidine;bromide (PubChem CID 76518948) has the molecular formula C12H16BrMgNO and a molecular weight of 294.47 g/mol. Its IUPAC name is magnesium;1-[2-(phenoxy)ethyl]pyrrolidine;bromide.

Molecular Properties

Compound Namemagnesium;1-[2-(phenoxy)ethyl]pyrrolidine;bromide
PubChem CID76518948
Molecular FormulaC12H16BrMgNO
Molecular Weight294.47 g/mol
Exact Mass293.03
IUPAC Namemagnesium;1-[2-(phenoxy)ethyl]pyrrolidine;bromide
SMILES[Br-].[Mg+2].[c-]1ccc(OCCN2CCCC2)cc1
InChIInChI=1S/C12H16NO.BrH.Mg/c1-2-6-12(7-3-1)14-11-10-13-8-4-5-9-13;;/h2-3,6-7H,4-5,8-11H2;1H;/q-1;;+2/p-1
InChIKeyIBJMTKOUTUSDKW-UHFFFAOYSA-M
XLogP-1.42
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.47
LogP ≤ 5-1.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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;1-[2-(phenoxy)ethyl]pyrrolidine;bromide?
The IUPAC name of magnesium;1-[2-(phenoxy)ethyl]pyrrolidine;bromide (CID 76518948) is magnesium;1-[2-(phenoxy)ethyl]pyrrolidine;bromide.
What is the SMILES notation for magnesium;1-[2-(phenoxy)ethyl]pyrrolidine;bromide?
The canonical SMILES for magnesium;1-[2-(phenoxy)ethyl]pyrrolidine;bromide is [Br-].[Mg+2].[c-]1ccc(OCCN2CCCC2)cc1.
What is the InChIKey of magnesium;1-[2-(phenoxy)ethyl]pyrrolidine;bromide?
The InChIKey is IBJMTKOUTUSDKW-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H16NO.BrH.Mg/c1-2-6-12(7-3-1)14-11-10-13-8-4-5-9-13;;/h2-3,6-7H,4-5,8-11H2;1H;/q-1;;+2/p-1.
What are the key properties of magnesium;1-[2-(phenoxy)ethyl]pyrrolidine;bromide?
magnesium;1-[2-(phenoxy)ethyl]pyrrolidine;bromide has a molecular weight of 294.47 g/mol, XLogP of -1.42, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;1-[2-(phenoxy)ethyl]pyrrolidine;bromide is sourced from PubChem (CID 76518948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).