5-[[6-(chloromethyl)-3-pyridinyl]oxy]-2,2-dimethylpentanenitrile

C13H17ClN2O — CID 79800555

IUPAC5-[[6-(chloromethyl)-3-pyridinyl]oxy]-2,2-dimethylpentanenitrile
SMILESCC(C)(C#N)CCCOc1ccc(CCl)nc1
InChIInChI=1S/C13H17ClN2O/c1-13(2,10-15)6-3-7-17-12-5-4-11(8-14)16-9-12/h4-5,9H,3,6-8H2,1-2H3
InChIKeyJAFWYAFPWCNGGC-UHFFFAOYSA-N
MW252.74 g/mol
LogP3.53
Rot. Bonds6

About 5-[[6-(chloromethyl)-3-pyridinyl]oxy]-2,2-dimethylpentanenitrile

5-[[6-(chloromethyl)-3-pyridinyl]oxy]-2,2-dimethylpentanenitrile (PubChem CID 79800555) has the molecular formula C13H17ClN2O and a molecular weight of 252.74 g/mol. Its IUPAC name is 5-[[6-(chloromethyl)-3-pyridinyl]oxy]-2,2-dimethylpentanenitrile.

Molecular Properties

Compound Name5-[[6-(chloromethyl)-3-pyridinyl]oxy]-2,2-dimethylpentanenitrile
PubChem CID79800555
Molecular FormulaC13H17ClN2O
Molecular Weight252.74 g/mol
Exact Mass252.10
IUPAC Name5-[[6-(chloromethyl)-3-pyridinyl]oxy]-2,2-dimethylpentanenitrile
SMILESCC(C)(C#N)CCCOc1ccc(CCl)nc1
InChIInChI=1S/C13H17ClN2O/c1-13(2,10-15)6-3-7-17-12-5-4-11(8-14)16-9-12/h4-5,9H,3,6-8H2,1-2H3
InChIKeyJAFWYAFPWCNGGC-UHFFFAOYSA-N
XLogP3.53
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.74
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(chloromethyl)-5-(3-methoxypropoxy)pyridine
CID 79799760
5-[3-(chloromethyl)phenoxy]-2,2-dimethylpentanenitrile
CID 65255992
2-(chloromethyl)-5-(4-methylpentoxy)pyridine
CID 83159144
4-[4-(chloromethyl)phenoxy]-2,2-dimethylbutanenitrile
CID 65253304
2,2-dimethyl-5-(4-propylphenoxy)pentanenitrile
CID 65257814
6-(4-aminophenoxy)-2,2-dimethylhexanenitrile
CID 106708279
5-[4-[(1S)-1-aminoethyl]phenoxy]-2,2-dimethylpentanenitrile
CID 65256682
5-(3-cyano-3-methylbutoxy)pyridine-2-carboxylic acid
CID 79794074
4-(4-chlorophenoxy)-2,2-dimethylbutanenitrile
CID 65251873
5-[(5-bromo-3-pyridinyl)oxy]-2,2-dimethylpentanenitrile
CID 65255798
5-(3-tert-butylphenoxy)-2,2-dimethylpentanenitrile
CID 65257601
2,2-dimethyl-5-(3-methylphenoxy)pentanenitrile
CID 65255390

Frequently Asked Questions

What is the IUPAC name of 5-[[6-(chloromethyl)-3-pyridinyl]oxy]-2,2-dimethylpentanenitrile?
The IUPAC name of 5-[[6-(chloromethyl)-3-pyridinyl]oxy]-2,2-dimethylpentanenitrile (CID 79800555) is 5-[[6-(chloromethyl)-3-pyridinyl]oxy]-2,2-dimethylpentanenitrile.
What is the SMILES notation for 5-[[6-(chloromethyl)-3-pyridinyl]oxy]-2,2-dimethylpentanenitrile?
The canonical SMILES for 5-[[6-(chloromethyl)-3-pyridinyl]oxy]-2,2-dimethylpentanenitrile is CC(C)(C#N)CCCOc1ccc(CCl)nc1.
What is the InChIKey of 5-[[6-(chloromethyl)-3-pyridinyl]oxy]-2,2-dimethylpentanenitrile?
The InChIKey is JAFWYAFPWCNGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O/c1-13(2,10-15)6-3-7-17-12-5-4-11(8-14)16-9-12/h4-5,9H,3,6-8H2,1-2H3.
What are the key properties of 5-[[6-(chloromethyl)-3-pyridinyl]oxy]-2,2-dimethylpentanenitrile?
5-[[6-(chloromethyl)-3-pyridinyl]oxy]-2,2-dimethylpentanenitrile has a molecular weight of 252.74 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-(chloromethyl)-3-pyridinyl]oxy]-2,2-dimethylpentanenitrile is sourced from PubChem (CID 79800555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).