2-chloro-4-(2,2-dimethoxyethoxy)benzonitrile

C11H12ClNO3 — CID 102724649

IUPAC2-chloro-4-(2,2-dimethoxyethoxy)benzonitrile
SMILESCOC(COc1ccc(C#N)c(Cl)c1)OC
InChIInChI=1S/C11H12ClNO3/c1-14-11(15-2)7-16-9-4-3-8(6-13)10(12)5-9/h3-5,11H,7H2,1-2H3
InChIKeyKPXSDKGHIZFYSS-UHFFFAOYSA-N
MW241.67 g/mol
LogP2.21
Rot. Bonds5

About 2-chloro-4-(2,2-dimethoxyethoxy)benzonitrile

2-chloro-4-(2,2-dimethoxyethoxy)benzonitrile (PubChem CID 102724649) has the molecular formula C11H12ClNO3 and a molecular weight of 241.67 g/mol. Its IUPAC name is 2-chloro-4-(2,2-dimethoxyethoxy)benzonitrile.

Molecular Properties

Compound Name2-chloro-4-(2,2-dimethoxyethoxy)benzonitrile
PubChem CID102724649
Molecular FormulaC11H12ClNO3
Molecular Weight241.67 g/mol
Exact Mass241.05
IUPAC Name2-chloro-4-(2,2-dimethoxyethoxy)benzonitrile
SMILESCOC(COc1ccc(C#N)c(Cl)c1)OC
InChIInChI=1S/C11H12ClNO3/c1-14-11(15-2)7-16-9-4-3-8(6-13)10(12)5-9/h3-5,11H,7H2,1-2H3
InChIKeyKPXSDKGHIZFYSS-UHFFFAOYSA-N
XLogP2.21
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.67
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-chloro-4-(2,2-dimethoxyethoxy)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-4-(2-ethylbutoxy)benzonitrile
CID 102724077
2-chloro-4-(2-methylbutoxy)benzonitrile
CID 102674615
2-chloro-4-(2-hydroxy-3,3-dimethylbutoxy)benzonitrile
CID 114265265
2-chloro-4-(2-ethylhexoxy)benzonitrile
CID 63510721
2-chloro-4-(2-hydroxyethoxy)benzonitrile
CID 62948337
2-chloro-4-decoxybenzonitrile
CID 102724082
2-chloro-4-[(4-ethylphenyl)methoxy]benzonitrile
CID 102723978
2-chloro-4-[(4-chlorophenyl)methoxy]benzonitrile
CID 65126447
2-chloro-4-(3-hydroxy-3-methylbutoxy)benzonitrile
CID 102674649
2-chloro-4-[(Z)-3-chloro-2-methylprop-2-enoxy]benzonitrile
CID 106438469
2-chloro-4-[2-(4-methoxyphenyl)-2-oxoethoxy]benzonitrile
CID 102674505
2-chloro-4-[(5-methyloxolan-2-yl)methoxy]benzonitrile
CID 103134259

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(2,2-dimethoxyethoxy)benzonitrile?
The IUPAC name of 2-chloro-4-(2,2-dimethoxyethoxy)benzonitrile (CID 102724649) is 2-chloro-4-(2,2-dimethoxyethoxy)benzonitrile.
What is the SMILES notation for 2-chloro-4-(2,2-dimethoxyethoxy)benzonitrile?
The canonical SMILES for 2-chloro-4-(2,2-dimethoxyethoxy)benzonitrile is COC(COc1ccc(C#N)c(Cl)c1)OC.
What is the InChIKey of 2-chloro-4-(2,2-dimethoxyethoxy)benzonitrile?
The InChIKey is KPXSDKGHIZFYSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO3/c1-14-11(15-2)7-16-9-4-3-8(6-13)10(12)5-9/h3-5,11H,7H2,1-2H3.
What are the key properties of 2-chloro-4-(2,2-dimethoxyethoxy)benzonitrile?
2-chloro-4-(2,2-dimethoxyethoxy)benzonitrile has a molecular weight of 241.67 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(2,2-dimethoxyethoxy)benzonitrile is sourced from PubChem (CID 102724649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).