5-[2-chloro-4-(chloromethyl)-6-methoxyphenoxy]pentanenitrile

C13H15Cl2NO2 — CID 54966217

IUPAC5-[2-chloro-4-(chloromethyl)-6-methoxyphenoxy]pentanenitrile
SMILESCOc1cc(CCl)cc(Cl)c1OCCCCC#N
InChIInChI=1S/C13H15Cl2NO2/c1-17-12-8-10(9-14)7-11(15)13(12)18-6-4-2-3-5-16/h7-8H,2-4,6,9H2,1H3
InChIKeyPZJOMVNVJNDOLH-UHFFFAOYSA-N
MW288.17 g/mol
LogP4.16
Rot. Bonds7

About 5-[2-chloro-4-(chloromethyl)-6-methoxyphenoxy]pentanenitrile

5-[2-chloro-4-(chloromethyl)-6-methoxyphenoxy]pentanenitrile (PubChem CID 54966217) has the molecular formula C13H15Cl2NO2 and a molecular weight of 288.17 g/mol. Its IUPAC name is 5-[2-chloro-4-(chloromethyl)-6-methoxyphenoxy]pentanenitrile.

Molecular Properties

Compound Name5-[2-chloro-4-(chloromethyl)-6-methoxyphenoxy]pentanenitrile
PubChem CID54966217
Molecular FormulaC13H15Cl2NO2
Molecular Weight288.17 g/mol
Exact Mass287.05
IUPAC Name5-[2-chloro-4-(chloromethyl)-6-methoxyphenoxy]pentanenitrile
SMILESCOc1cc(CCl)cc(Cl)c1OCCCCC#N
InChIInChI=1S/C13H15Cl2NO2/c1-17-12-8-10(9-14)7-11(15)13(12)18-6-4-2-3-5-16/h7-8H,2-4,6,9H2,1H3
InChIKeyPZJOMVNVJNDOLH-UHFFFAOYSA-N
XLogP4.16
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.17
LogP ≤ 54.16
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

4-[4-(2-aminopropyl)-2-chloro-6-methoxyphenoxy]butanenitrile
CID 54930832
4-[4-(2-aminobutyl)-2-chloro-6-methoxyphenoxy]butanenitrile
CID 60907678
5-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]pentanenitrile
CID 54966057
[3-chloro-5-methoxy-4-(4-methoxybutoxy)phenyl]methanol
CID 113436945
5-[4-(chloromethyl)-2,6-dimethoxyphenoxy]-2,2-dimethylpentanenitrile
CID 65255725
5-(bromomethyl)-1-chloro-2-hexoxy-3-methoxybenzene
CID 43324495
1-chloro-5-(chloromethyl)-2-[(3,5-dimethylphenyl)methoxy]-3-methoxybenzene
CID 63536847
5-(bromomethyl)-1-chloro-3-methoxy-2-octoxybenzene
CID 43324494
1-(3-chloro-5-methoxy-4-octoxyphenyl)-N-methylmethanamine
CID 43276494
2-[2-[2-chloro-4-(chloromethyl)-6-methoxyphenoxy]ethyl]thiophene
CID 63776256
[3-chloro-5-methoxy-4-(2-methoxyethoxy)phenyl]methanol
CID 28898258
1-chloro-5-(chloromethyl)-3-methoxy-2-[(4-methoxyphenyl)methoxy]benzene
CID 28898530

Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-4-(chloromethyl)-6-methoxyphenoxy]pentanenitrile?
The IUPAC name of 5-[2-chloro-4-(chloromethyl)-6-methoxyphenoxy]pentanenitrile (CID 54966217) is 5-[2-chloro-4-(chloromethyl)-6-methoxyphenoxy]pentanenitrile.
What is the SMILES notation for 5-[2-chloro-4-(chloromethyl)-6-methoxyphenoxy]pentanenitrile?
The canonical SMILES for 5-[2-chloro-4-(chloromethyl)-6-methoxyphenoxy]pentanenitrile is COc1cc(CCl)cc(Cl)c1OCCCCC#N.
What is the InChIKey of 5-[2-chloro-4-(chloromethyl)-6-methoxyphenoxy]pentanenitrile?
The InChIKey is PZJOMVNVJNDOLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2NO2/c1-17-12-8-10(9-14)7-11(15)13(12)18-6-4-2-3-5-16/h7-8H,2-4,6,9H2,1H3.
What are the key properties of 5-[2-chloro-4-(chloromethyl)-6-methoxyphenoxy]pentanenitrile?
5-[2-chloro-4-(chloromethyl)-6-methoxyphenoxy]pentanenitrile has a molecular weight of 288.17 g/mol, XLogP of 4.16, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-chloro-4-(chloromethyl)-6-methoxyphenoxy]pentanenitrile is sourced from PubChem (CID 54966217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).