2-(2,3-dichloro-4-methoxyphenyl)butanenitrile

C11H11Cl2NO — CID 116964591

IUPAC2-(2,3-dichloro-4-methoxyphenyl)butanenitrile
SMILESCCC(C#N)c1ccc(OC)c(Cl)c1Cl
InChIInChI=1S/C11H11Cl2NO/c1-3-7(6-14)8-4-5-9(15-2)11(13)10(8)12/h4-5,7H,3H2,1-2H3
InChIKeyNQIVWIJCHPYDQV-UHFFFAOYSA-N
MW244.12 g/mol
LogP4.02
Rot. Bonds3

About 2-(2,3-dichloro-4-methoxyphenyl)butanenitrile

2-(2,3-dichloro-4-methoxyphenyl)butanenitrile (PubChem CID 116964591) has the molecular formula C11H11Cl2NO and a molecular weight of 244.12 g/mol. Its IUPAC name is 2-(2,3-dichloro-4-methoxyphenyl)butanenitrile.

Molecular Properties

Compound Name2-(2,3-dichloro-4-methoxyphenyl)butanenitrile
PubChem CID116964591
Molecular FormulaC11H11Cl2NO
Molecular Weight244.12 g/mol
Exact Mass243.02
IUPAC Name2-(2,3-dichloro-4-methoxyphenyl)butanenitrile
SMILESCCC(C#N)c1ccc(OC)c(Cl)c1Cl
InChIInChI=1S/C11H11Cl2NO/c1-3-7(6-14)8-4-5-9(15-2)11(13)10(8)12/h4-5,7H,3H2,1-2H3
InChIKeyNQIVWIJCHPYDQV-UHFFFAOYSA-N
XLogP4.02
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.12
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(2,3-dichloro-4-methoxyphenyl)butanenitrile 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-(2,3-dichlorophenyl)butanenitrile
CID 89480048
1-(2,3-dichloro-4-methoxyphenyl)propane-1,3-diamine
CID 116932842
2-(5-chloro-2-methoxyphenyl)-4-methylpentanenitrile
CID 82083990
2-chloro-2-(2-chloro-3,4-dimethoxyphenyl)acetonitrile
CID 63632067
2-(2,3-dichloro-4-methoxyphenyl)-2-(ethylamino)ethanol
CID 116859359
1-(2,3-dichloro-4-methoxyphenyl)-2-methylsulfanylethanamine
CID 116830340
3-amino-3-(2,3-dichloro-4-methoxyphenyl)propane-1-thiol
CID 116831304
3-amino-3-(2,3-dichloro-4-methoxyphenyl)propan-1-ol
CID 116937817
2-(2,3-dichloro-4-methoxyphenyl)-2-(methylamino)ethanethiol
CID 116830702
3-(2,3-dichloro-4-methoxyphenyl)propanenitrile
CID 116927387
2-(5-chloro-2-methoxyphenyl)-3-pyrrolidin-1-ylpropanenitrile
CID 82091614
methyl 2-chloro-6-[(1R)-1-cyanoethyl]-3-methoxybenzoate
CID 129410863

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dichloro-4-methoxyphenyl)butanenitrile?
The IUPAC name of 2-(2,3-dichloro-4-methoxyphenyl)butanenitrile (CID 116964591) is 2-(2,3-dichloro-4-methoxyphenyl)butanenitrile.
What is the SMILES notation for 2-(2,3-dichloro-4-methoxyphenyl)butanenitrile?
The canonical SMILES for 2-(2,3-dichloro-4-methoxyphenyl)butanenitrile is CCC(C#N)c1ccc(OC)c(Cl)c1Cl.
What is the InChIKey of 2-(2,3-dichloro-4-methoxyphenyl)butanenitrile?
The InChIKey is NQIVWIJCHPYDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2NO/c1-3-7(6-14)8-4-5-9(15-2)11(13)10(8)12/h4-5,7H,3H2,1-2H3.
What are the key properties of 2-(2,3-dichloro-4-methoxyphenyl)butanenitrile?
2-(2,3-dichloro-4-methoxyphenyl)butanenitrile has a molecular weight of 244.12 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dichloro-4-methoxyphenyl)butanenitrile is sourced from PubChem (CID 116964591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).