3-[3-(4-chlorophenoxy)-1-cyanopropyl]benzonitrile

C17H13ClN2O — CID 82137701

IUPAC3-[3-(4-chlorophenoxy)-1-cyanopropyl]benzonitrile
SMILESN#Cc1cccc(C(C#N)CCOc2ccc(Cl)cc2)c1
InChIInChI=1S/C17H13ClN2O/c18-16-4-6-17(7-5-16)21-9-8-15(12-20)14-3-1-2-13(10-14)11-19/h1-7,10,15H,8-9H2
InChIKeyJQPRUVDBKCDNTJ-UHFFFAOYSA-N
MW296.76 g/mol
LogP4.29
Rot. Bonds5

About 3-[3-(4-chlorophenoxy)-1-cyanopropyl]benzonitrile

3-[3-(4-chlorophenoxy)-1-cyanopropyl]benzonitrile (PubChem CID 82137701) has the molecular formula C17H13ClN2O and a molecular weight of 296.76 g/mol. Its IUPAC name is 3-[3-(4-chlorophenoxy)-1-cyanopropyl]benzonitrile.

Molecular Properties

Compound Name3-[3-(4-chlorophenoxy)-1-cyanopropyl]benzonitrile
PubChem CID82137701
Molecular FormulaC17H13ClN2O
Molecular Weight296.76 g/mol
Exact Mass296.07
IUPAC Name3-[3-(4-chlorophenoxy)-1-cyanopropyl]benzonitrile
SMILESN#Cc1cccc(C(C#N)CCOc2ccc(Cl)cc2)c1
InChIInChI=1S/C17H13ClN2O/c18-16-4-6-17(7-5-16)21-9-8-15(12-20)14-3-1-2-13(10-14)11-19/h1-7,10,15H,8-9H2
InChIKeyJQPRUVDBKCDNTJ-UHFFFAOYSA-N
XLogP4.29
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.76
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[3-(4-chlorophenoxy)-1-cyanopropyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[1-cyano-3-(3-methylphenoxy)propyl]benzonitrile
CID 82137699
3-[1-cyano-3-(2,6-dimethylphenoxy)propyl]benzonitrile
CID 82137729
3-[1-cyano-3-(2,4-dimethylphenoxy)propyl]benzonitrile
CID 82137731
2-(3-fluorophenyl)-4-(4-methoxyphenoxy)butanenitrile
CID 82137521
3-[1-cyano-4-(2,3-dimethylphenoxy)butyl]benzonitrile
CID 82137720
3-[(R)-(4-chlorophenyl)-hydroxymethyl]benzonitrile
CID 102158004
3-[2-(3-chlorophenoxy)ethoxy]benzonitrile
CID 43213521
2-(3-chlorophenyl)-4-(2-methylphenoxy)butanenitrile
CID 82137183
5-(4-chlorophenoxy)-2-(2-fluorophenyl)pentanenitrile
CID 82137230
2-(4-chlorophenyl)-4-(2,5-dimethylphenoxy)butanenitrile
CID 82137068
2-(3-methoxyphenyl)-4-(3-methylphenoxy)butanenitrile
CID 82137803
2-(4-methoxyphenyl)-4-(3-methylphenoxy)butanenitrile
CID 82137627

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chlorophenoxy)-1-cyanopropyl]benzonitrile?
The IUPAC name of 3-[3-(4-chlorophenoxy)-1-cyanopropyl]benzonitrile (CID 82137701) is 3-[3-(4-chlorophenoxy)-1-cyanopropyl]benzonitrile.
What is the SMILES notation for 3-[3-(4-chlorophenoxy)-1-cyanopropyl]benzonitrile?
The canonical SMILES for 3-[3-(4-chlorophenoxy)-1-cyanopropyl]benzonitrile is N#Cc1cccc(C(C#N)CCOc2ccc(Cl)cc2)c1.
What is the InChIKey of 3-[3-(4-chlorophenoxy)-1-cyanopropyl]benzonitrile?
The InChIKey is JQPRUVDBKCDNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O/c18-16-4-6-17(7-5-16)21-9-8-15(12-20)14-3-1-2-13(10-14)11-19/h1-7,10,15H,8-9H2.
What are the key properties of 3-[3-(4-chlorophenoxy)-1-cyanopropyl]benzonitrile?
3-[3-(4-chlorophenoxy)-1-cyanopropyl]benzonitrile has a molecular weight of 296.76 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chlorophenoxy)-1-cyanopropyl]benzonitrile is sourced from PubChem (CID 82137701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).