4-(2-chloroethoxy)benzonitrile

C9H8ClNO — CID 12503864

IUPAC4-(2-chloroethoxy)benzonitrile
SMILESN#Cc1ccc(OCCCl)cc1
InChIInChI=1S/C9H8ClNO/c10-5-6-12-9-3-1-8(7-11)2-4-9/h1-4H,5-6H2
InChIKeyUYFJDKPCZDFWPF-UHFFFAOYSA-N
MW181.62 g/mol
LogP2.18
Rot. Bonds3

About 4-(2-chloroethoxy)benzonitrile

4-(2-chloroethoxy)benzonitrile (PubChem CID 12503864) has the molecular formula C9H8ClNO and a molecular weight of 181.62 g/mol. Its IUPAC name is 4-(2-chloroethoxy)benzonitrile.

Molecular Properties

Compound Name4-(2-chloroethoxy)benzonitrile
PubChem CID12503864
Molecular FormulaC9H8ClNO
Molecular Weight181.62 g/mol
Exact Mass181.03
IUPAC Name4-(2-chloroethoxy)benzonitrile
SMILESN#Cc1ccc(OCCCl)cc1
InChIInChI=1S/C9H8ClNO/c10-5-6-12-9-3-1-8(7-11)2-4-9/h1-4H,5-6H2
InChIKeyUYFJDKPCZDFWPF-UHFFFAOYSA-N
XLogP2.18
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.62
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(2-chloroethoxy)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

4-[2-(4-ethoxyphenoxy)ethoxy]benzonitrile
CID 43213507
CID 88918404
CID 88918404
4-[4-[7-[4-[4-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenyl]benzonitrile
CID 15322371
4-[2-(methylamino)ethoxy]benzonitrile;hydrochloride
CID 146277545
4-decoxybenzonitrile
CID 19021371
4-(5-hydroxypentoxy)benzonitrile
CID 62228630
1,4-bis(3-chloropropoxy)benzene
CID 20523958
bis[4-(2-chloroethoxy)phenyl]iodanium
CID 20582192
1-(2-chloroethoxy)-4-methoxybenzene
CID 10081150
4-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]benzonitrile
CID 22683271
4-[3-(2,6-dibromophenoxy)propoxy]benzonitrile
CID 43289580
4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzonitrile
CID 177395107

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroethoxy)benzonitrile?
The IUPAC name of 4-(2-chloroethoxy)benzonitrile (CID 12503864) is 4-(2-chloroethoxy)benzonitrile.
What is the SMILES notation for 4-(2-chloroethoxy)benzonitrile?
The canonical SMILES for 4-(2-chloroethoxy)benzonitrile is N#Cc1ccc(OCCCl)cc1.
What is the InChIKey of 4-(2-chloroethoxy)benzonitrile?
The InChIKey is UYFJDKPCZDFWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO/c10-5-6-12-9-3-1-8(7-11)2-4-9/h1-4H,5-6H2.
What are the key properties of 4-(2-chloroethoxy)benzonitrile?
4-(2-chloroethoxy)benzonitrile has a molecular weight of 181.62 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethoxy)benzonitrile is sourced from PubChem (CID 12503864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).