magnesium;2-ethyl-2-(3H-pyridin-3-id-6-yl)butanenitrile;chloride

C11H13ClMgN2 — CID 139369572

IUPACmagnesium;2-ethyl-2-(3H-pyridin-3-id-6-yl)butanenitrile;chloride
SMILESCCC(C#N)(CC)c1cc[c-]cn1.[Cl-].[Mg+2]
InChIInChI=1S/C11H13N2.ClH.Mg/c1-3-11(4-2,9-12)10-7-5-6-8-13-10;;/h5,7-8H,3-4H2,1-2H3;1H;/q-1;;+2/p-1
InChIKeyCYHRDBAVLAHMLN-UHFFFAOYSA-M
MW233.00 g/mol
LogP-0.91
Rot. Bonds3

About magnesium;2-ethyl-2-(3H-pyridin-3-id-6-yl)butanenitrile;chloride

magnesium;2-ethyl-2-(3H-pyridin-3-id-6-yl)butanenitrile;chloride (PubChem CID 139369572) has the molecular formula C11H13ClMgN2 and a molecular weight of 233.00 g/mol. Its IUPAC name is magnesium;2-ethyl-2-(3H-pyridin-3-id-6-yl)butanenitrile;chloride.

Molecular Properties

Compound Namemagnesium;2-ethyl-2-(3H-pyridin-3-id-6-yl)butanenitrile;chloride
PubChem CID139369572
Molecular FormulaC11H13ClMgN2
Molecular Weight233.00 g/mol
Exact Mass232.06
IUPAC Namemagnesium;2-ethyl-2-(3H-pyridin-3-id-6-yl)butanenitrile;chloride
SMILESCCC(C#N)(CC)c1cc[c-]cn1.[Cl-].[Mg+2]
InChIInChI=1S/C11H13N2.ClH.Mg/c1-3-11(4-2,9-12)10-7-5-6-8-13-10;;/h5,7-8H,3-4H2,1-2H3;1H;/q-1;;+2/p-1
InChIKeyCYHRDBAVLAHMLN-UHFFFAOYSA-M
XLogP-0.91
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.00
LogP ≤ 5-0.91
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;2-ethyl-2-(3H-pyridin-3-id-6-yl)butanenitrile;chloride?
The IUPAC name of magnesium;2-ethyl-2-(3H-pyridin-3-id-6-yl)butanenitrile;chloride (CID 139369572) is magnesium;2-ethyl-2-(3H-pyridin-3-id-6-yl)butanenitrile;chloride.
What is the SMILES notation for magnesium;2-ethyl-2-(3H-pyridin-3-id-6-yl)butanenitrile;chloride?
The canonical SMILES for magnesium;2-ethyl-2-(3H-pyridin-3-id-6-yl)butanenitrile;chloride is CCC(C#N)(CC)c1cc[c-]cn1.[Cl-].[Mg+2].
What is the InChIKey of magnesium;2-ethyl-2-(3H-pyridin-3-id-6-yl)butanenitrile;chloride?
The InChIKey is CYHRDBAVLAHMLN-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H13N2.ClH.Mg/c1-3-11(4-2,9-12)10-7-5-6-8-13-10;;/h5,7-8H,3-4H2,1-2H3;1H;/q-1;;+2/p-1.
What are the key properties of magnesium;2-ethyl-2-(3H-pyridin-3-id-6-yl)butanenitrile;chloride?
magnesium;2-ethyl-2-(3H-pyridin-3-id-6-yl)butanenitrile;chloride has a molecular weight of 233.00 g/mol, XLogP of -0.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;2-ethyl-2-(3H-pyridin-3-id-6-yl)butanenitrile;chloride is sourced from PubChem (CID 139369572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).