2-[[2-(chloromethyl)-6-methyl-3-pyridinyl]oxy]butanenitrile

C11H13ClN2O — CID 79169869

IUPAC2-[[2-(chloromethyl)-6-methyl-3-pyridinyl]oxy]butanenitrile
SMILESCCC(C#N)Oc1ccc(C)nc1CCl
InChIInChI=1S/C11H13ClN2O/c1-3-9(7-13)15-11-5-4-8(2)14-10(11)6-12/h4-5,9H,3,6H2,1-2H3
InChIKeyFTYSTHAXKKFPEA-UHFFFAOYSA-N
MW224.69 g/mol
LogP2.81
Rot. Bonds4

About 2-[[2-(chloromethyl)-6-methyl-3-pyridinyl]oxy]butanenitrile

2-[[2-(chloromethyl)-6-methyl-3-pyridinyl]oxy]butanenitrile (PubChem CID 79169869) has the molecular formula C11H13ClN2O and a molecular weight of 224.69 g/mol. Its IUPAC name is 2-[[2-(chloromethyl)-6-methyl-3-pyridinyl]oxy]butanenitrile.

Molecular Properties

Compound Name2-[[2-(chloromethyl)-6-methyl-3-pyridinyl]oxy]butanenitrile
PubChem CID79169869
Molecular FormulaC11H13ClN2O
Molecular Weight224.69 g/mol
Exact Mass224.07
IUPAC Name2-[[2-(chloromethyl)-6-methyl-3-pyridinyl]oxy]butanenitrile
SMILESCCC(C#N)Oc1ccc(C)nc1CCl
InChIInChI=1S/C11H13ClN2O/c1-3-9(7-13)15-11-5-4-8(2)14-10(11)6-12/h4-5,9H,3,6H2,1-2H3
InChIKeyFTYSTHAXKKFPEA-UHFFFAOYSA-N
XLogP2.81
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.69
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(chloromethyl)-6-methyl-3-pyridinyl]oxy]butanenitrile?
The IUPAC name of 2-[[2-(chloromethyl)-6-methyl-3-pyridinyl]oxy]butanenitrile (CID 79169869) is 2-[[2-(chloromethyl)-6-methyl-3-pyridinyl]oxy]butanenitrile.
What is the SMILES notation for 2-[[2-(chloromethyl)-6-methyl-3-pyridinyl]oxy]butanenitrile?
The canonical SMILES for 2-[[2-(chloromethyl)-6-methyl-3-pyridinyl]oxy]butanenitrile is CCC(C#N)Oc1ccc(C)nc1CCl.
What is the InChIKey of 2-[[2-(chloromethyl)-6-methyl-3-pyridinyl]oxy]butanenitrile?
The InChIKey is FTYSTHAXKKFPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O/c1-3-9(7-13)15-11-5-4-8(2)14-10(11)6-12/h4-5,9H,3,6H2,1-2H3.
What are the key properties of 2-[[2-(chloromethyl)-6-methyl-3-pyridinyl]oxy]butanenitrile?
2-[[2-(chloromethyl)-6-methyl-3-pyridinyl]oxy]butanenitrile has a molecular weight of 224.69 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(chloromethyl)-6-methyl-3-pyridinyl]oxy]butanenitrile is sourced from PubChem (CID 79169869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).