2-[4-chloro-2-(chloromethyl)-6-methoxyphenoxy]butanenitrile

C12H13Cl2NO2 — CID 104666243

IUPAC2-[4-chloro-2-(chloromethyl)-6-methoxyphenoxy]butanenitrile
SMILESCCC(C#N)Oc1c(CCl)cc(Cl)cc1OC
InChIInChI=1S/C12H13Cl2NO2/c1-3-10(7-15)17-12-8(6-13)4-9(14)5-11(12)16-2/h4-5,10H,3,6H2,1-2H3
InChIKeyACOXQWVTLXMBBE-UHFFFAOYSA-N
MW274.15 g/mol
LogP3.77
Rot. Bonds5

About 2-[4-chloro-2-(chloromethyl)-6-methoxyphenoxy]butanenitrile

2-[4-chloro-2-(chloromethyl)-6-methoxyphenoxy]butanenitrile (PubChem CID 104666243) has the molecular formula C12H13Cl2NO2 and a molecular weight of 274.15 g/mol. Its IUPAC name is 2-[4-chloro-2-(chloromethyl)-6-methoxyphenoxy]butanenitrile.

Molecular Properties

Compound Name2-[4-chloro-2-(chloromethyl)-6-methoxyphenoxy]butanenitrile
PubChem CID104666243
Molecular FormulaC12H13Cl2NO2
Molecular Weight274.15 g/mol
Exact Mass273.03
IUPAC Name2-[4-chloro-2-(chloromethyl)-6-methoxyphenoxy]butanenitrile
SMILESCCC(C#N)Oc1c(CCl)cc(Cl)cc1OC
InChIInChI=1S/C12H13Cl2NO2/c1-3-10(7-15)17-12-8(6-13)4-9(14)5-11(12)16-2/h4-5,10H,3,6H2,1-2H3
InChIKeyACOXQWVTLXMBBE-UHFFFAOYSA-N
XLogP3.77
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.15
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-1-(chloromethyl)-2-(2-ethylbutoxy)-3-methoxybenzene
CID 113438867
5-chloro-1-(chloromethyl)-3-methoxy-2-(2,2,2-trifluoroethoxy)benzene
CID 104666188
1-(2-butan-2-yloxy-5-chloro-3-methoxyphenyl)-N-methylmethanamine
CID 104664508
4-[[4-chloro-2-(chloromethyl)-6-methoxyphenoxy]methyl]benzonitrile
CID 104666290
6-[4-chloro-2-(chloromethyl)-6-methoxyphenoxy]-2,2-dimethylhexanenitrile
CID 106713088
5-chloro-1-(chloromethyl)-3-methoxy-2-[2-(2-methylpropoxy)ethoxy]benzene
CID 106454056
5-chloro-1-(chloromethyl)-2-(2-ethylsulfonylethoxy)-3-methoxybenzene
CID 104666222
2-(3,5-dimethoxyphenoxy)butanenitrile
CID 55207727
5-chloro-1-(chloromethyl)-2-iodo-3-methoxybenzene
CID 171002615
2-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]butanoic acid
CID 113438827
5-[[4-chloro-2-(chloromethyl)-6-methoxyphenoxy]methyl]-1-ethyl-1,2,4-triazole
CID 104666337
2-(5-chloro-2-fluoro-3-methoxyphenyl)acetonitrile
CID 84775470

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-(chloromethyl)-6-methoxyphenoxy]butanenitrile?
The IUPAC name of 2-[4-chloro-2-(chloromethyl)-6-methoxyphenoxy]butanenitrile (CID 104666243) is 2-[4-chloro-2-(chloromethyl)-6-methoxyphenoxy]butanenitrile.
What is the SMILES notation for 2-[4-chloro-2-(chloromethyl)-6-methoxyphenoxy]butanenitrile?
The canonical SMILES for 2-[4-chloro-2-(chloromethyl)-6-methoxyphenoxy]butanenitrile is CCC(C#N)Oc1c(CCl)cc(Cl)cc1OC.
What is the InChIKey of 2-[4-chloro-2-(chloromethyl)-6-methoxyphenoxy]butanenitrile?
The InChIKey is ACOXQWVTLXMBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2NO2/c1-3-10(7-15)17-12-8(6-13)4-9(14)5-11(12)16-2/h4-5,10H,3,6H2,1-2H3.
What are the key properties of 2-[4-chloro-2-(chloromethyl)-6-methoxyphenoxy]butanenitrile?
2-[4-chloro-2-(chloromethyl)-6-methoxyphenoxy]butanenitrile has a molecular weight of 274.15 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-(chloromethyl)-6-methoxyphenoxy]butanenitrile is sourced from PubChem (CID 104666243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).