2-chloro-6-(3-ethoxypropoxy)benzonitrile

C12H14ClNO2 — CID 79032993

IUPAC2-chloro-6-(3-ethoxypropoxy)benzonitrile
SMILESCCOCCCOc1cccc(Cl)c1C#N
InChIInChI=1S/C12H14ClNO2/c1-2-15-7-4-8-16-12-6-3-5-11(13)10(12)9-14/h3,5-6H,2,4,7-8H2,1H3
InChIKeyZYAGVGMHAWJUSZ-UHFFFAOYSA-N
MW239.70 g/mol
LogP3.02
Rot. Bonds6

About 2-chloro-6-(3-ethoxypropoxy)benzonitrile

2-chloro-6-(3-ethoxypropoxy)benzonitrile (PubChem CID 79032993) has the molecular formula C12H14ClNO2 and a molecular weight of 239.70 g/mol. Its IUPAC name is 2-chloro-6-(3-ethoxypropoxy)benzonitrile.

Molecular Properties

Compound Name2-chloro-6-(3-ethoxypropoxy)benzonitrile
PubChem CID79032993
Molecular FormulaC12H14ClNO2
Molecular Weight239.70 g/mol
Exact Mass239.07
IUPAC Name2-chloro-6-(3-ethoxypropoxy)benzonitrile
SMILESCCOCCCOc1cccc(Cl)c1C#N
InChIInChI=1S/C12H14ClNO2/c1-2-15-7-4-8-16-12-6-3-5-11(13)10(12)9-14/h3,5-6H,2,4,7-8H2,1H3
InChIKeyZYAGVGMHAWJUSZ-UHFFFAOYSA-N
XLogP3.02
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.70
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-chloro-6-(3-ethoxypropoxy)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

2-chloro-6-hexoxybenzonitrile
CID 63513082
2-chloro-6-(2-chloroethoxy)benzonitrile
CID 130564225
2-chloro-6-(2-ethylsulfonylethoxy)benzonitrile
CID 113277263
ethyl 2-(3-chloro-2-cyanophenoxy)acetate
CID 79035534
2-chloro-6-[2-(2,2,2-trifluoroethoxy)ethoxy]benzonitrile
CID 79035063
2-amino-6-[2-(2-ethoxyethoxy)ethoxy]benzonitrile
CID 67399827
2-chloro-6-(2-cyclobutylethoxy)benzonitrile
CID 106201553
2-(3-chloro-2-cyanophenoxy)-N-ethyl-N-methylacetamide
CID 79035646
4-(3-chloro-2-cyanophenoxy)-N-methylbutanamide
CID 113277276
2-chloro-6-[(4-ethylphenyl)methoxy]benzonitrile
CID 114322559
2-chloro-6-(2-cyclohexylethoxy)benzonitrile
CID 114191198
2-amino-6-chloro-3-(2-ethoxyethoxy)benzonitrile
CID 82012914

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(3-ethoxypropoxy)benzonitrile?
The IUPAC name of 2-chloro-6-(3-ethoxypropoxy)benzonitrile (CID 79032993) is 2-chloro-6-(3-ethoxypropoxy)benzonitrile.
What is the SMILES notation for 2-chloro-6-(3-ethoxypropoxy)benzonitrile?
The canonical SMILES for 2-chloro-6-(3-ethoxypropoxy)benzonitrile is CCOCCCOc1cccc(Cl)c1C#N.
What is the InChIKey of 2-chloro-6-(3-ethoxypropoxy)benzonitrile?
The InChIKey is ZYAGVGMHAWJUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO2/c1-2-15-7-4-8-16-12-6-3-5-11(13)10(12)9-14/h3,5-6H,2,4,7-8H2,1H3.
What are the key properties of 2-chloro-6-(3-ethoxypropoxy)benzonitrile?
2-chloro-6-(3-ethoxypropoxy)benzonitrile has a molecular weight of 239.70 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(3-ethoxypropoxy)benzonitrile is sourced from PubChem (CID 79032993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).