2-[4-[3-chloro-2-(chloromethyl)phenoxy]phenyl]acetonitrile

C15H11Cl2NO — CID 28947069

IUPAC2-[4-[3-chloro-2-(chloromethyl)phenoxy]phenyl]acetonitrile
SMILESN#CCc1ccc(Oc2cccc(Cl)c2CCl)cc1
InChIInChI=1S/C15H11Cl2NO/c16-10-13-14(17)2-1-3-15(13)19-12-6-4-11(5-7-12)8-9-18/h1-7H,8,10H2
InChIKeyFUKGQDOWTVCHPH-UHFFFAOYSA-N
MW292.17 g/mol
LogP4.94
Rot. Bonds4

About 2-[4-[3-chloro-2-(chloromethyl)phenoxy]phenyl]acetonitrile

2-[4-[3-chloro-2-(chloromethyl)phenoxy]phenyl]acetonitrile (PubChem CID 28947069) has the molecular formula C15H11Cl2NO and a molecular weight of 292.17 g/mol. Its IUPAC name is 2-[4-[3-chloro-2-(chloromethyl)phenoxy]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[3-chloro-2-(chloromethyl)phenoxy]phenyl]acetonitrile
PubChem CID28947069
Molecular FormulaC15H11Cl2NO
Molecular Weight292.17 g/mol
Exact Mass291.02
IUPAC Name2-[4-[3-chloro-2-(chloromethyl)phenoxy]phenyl]acetonitrile
SMILESN#CCc1ccc(Oc2cccc(Cl)c2CCl)cc1
InChIInChI=1S/C15H11Cl2NO/c16-10-13-14(17)2-1-3-15(13)19-12-6-4-11(5-7-12)8-9-18/h1-7H,8,10H2
InChIKeyFUKGQDOWTVCHPH-UHFFFAOYSA-N
XLogP4.94
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.17
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[3-chloro-2-(hydroxymethyl)phenoxy]phenyl]acetonitrile
CID 28946031
2-[4-[(2,6-dichlorophenyl)methoxy]phenyl]acetonitrile
CID 28888239
2-[4-[2-(bromomethyl)-6-chlorophenoxy]phenyl]acetonitrile
CID 114067965
1-chloro-2-(chloromethyl)-3-(4-methylsulfonylphenoxy)benzene
CID 43807153
1-chloro-3-[4-(chloromethyl)phenoxy]-2-fluorobenzene
CID 116689418
1-chloro-2-(chloromethyl)-3-(2-chlorophenoxy)benzene
CID 28947164
1-(4-butan-2-ylphenoxy)-3-chloro-2-(chloromethyl)benzene
CID 107666166
2-[4-[(2,6-dichlorophenyl)methylamino]phenyl]acetonitrile
CID 43231843
2-chloro-5-[3-chloro-2-(chloromethyl)phenoxy]-1,3-dimethylbenzene
CID 63565892
2-[4-(2-amino-5-chlorophenoxy)phenyl]acetonitrile
CID 115469218
2-chloro-6-[4-(hydroxymethyl)phenoxy]benzonitrile
CID 62495723
2-[4-[2-(1-aminoethyl)-3-fluorophenoxy]phenyl]acetonitrile
CID 43189143

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-chloro-2-(chloromethyl)phenoxy]phenyl]acetonitrile?
The IUPAC name of 2-[4-[3-chloro-2-(chloromethyl)phenoxy]phenyl]acetonitrile (CID 28947069) is 2-[4-[3-chloro-2-(chloromethyl)phenoxy]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[3-chloro-2-(chloromethyl)phenoxy]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[3-chloro-2-(chloromethyl)phenoxy]phenyl]acetonitrile is N#CCc1ccc(Oc2cccc(Cl)c2CCl)cc1.
What is the InChIKey of 2-[4-[3-chloro-2-(chloromethyl)phenoxy]phenyl]acetonitrile?
The InChIKey is FUKGQDOWTVCHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2NO/c16-10-13-14(17)2-1-3-15(13)19-12-6-4-11(5-7-12)8-9-18/h1-7H,8,10H2.
What are the key properties of 2-[4-[3-chloro-2-(chloromethyl)phenoxy]phenyl]acetonitrile?
2-[4-[3-chloro-2-(chloromethyl)phenoxy]phenyl]acetonitrile has a molecular weight of 292.17 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-chloro-2-(chloromethyl)phenoxy]phenyl]acetonitrile is sourced from PubChem (CID 28947069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).