2-(4-bromo-3-chloro-2-methoxyphenyl)propanenitrile

C10H9BrClNO — CID 84810534

IUPAC2-(4-bromo-3-chloro-2-methoxyphenyl)propanenitrile
SMILESCOc1c(C(C)C#N)ccc(Br)c1Cl
InChIInChI=1S/C10H9BrClNO/c1-6(5-13)7-3-4-8(11)9(12)10(7)14-2/h3-4,6H,1-2H3
InChIKeyILOZIYLXJHXSES-UHFFFAOYSA-N
MW274.55 g/mol
LogP3.74
Rot. Bonds2

About 2-(4-bromo-3-chloro-2-methoxyphenyl)propanenitrile

2-(4-bromo-3-chloro-2-methoxyphenyl)propanenitrile (PubChem CID 84810534) has the molecular formula C10H9BrClNO and a molecular weight of 274.55 g/mol. Its IUPAC name is 2-(4-bromo-3-chloro-2-methoxyphenyl)propanenitrile.

Molecular Properties

Compound Name2-(4-bromo-3-chloro-2-methoxyphenyl)propanenitrile
PubChem CID84810534
Molecular FormulaC10H9BrClNO
Molecular Weight274.55 g/mol
Exact Mass272.96
IUPAC Name2-(4-bromo-3-chloro-2-methoxyphenyl)propanenitrile
SMILESCOc1c(C(C)C#N)ccc(Br)c1Cl
InChIInChI=1S/C10H9BrClNO/c1-6(5-13)7-3-4-8(11)9(12)10(7)14-2/h3-4,6H,1-2H3
InChIKeyILOZIYLXJHXSES-UHFFFAOYSA-N
XLogP3.74
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.55
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(4-bromo-3-chloro-2-methoxyphenyl)propanenitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-chloro-2-methoxyphenyl)propanenitrile?
The IUPAC name of 2-(4-bromo-3-chloro-2-methoxyphenyl)propanenitrile (CID 84810534) is 2-(4-bromo-3-chloro-2-methoxyphenyl)propanenitrile.
What is the SMILES notation for 2-(4-bromo-3-chloro-2-methoxyphenyl)propanenitrile?
The canonical SMILES for 2-(4-bromo-3-chloro-2-methoxyphenyl)propanenitrile is COc1c(C(C)C#N)ccc(Br)c1Cl.
What is the InChIKey of 2-(4-bromo-3-chloro-2-methoxyphenyl)propanenitrile?
The InChIKey is ILOZIYLXJHXSES-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrClNO/c1-6(5-13)7-3-4-8(11)9(12)10(7)14-2/h3-4,6H,1-2H3.
What are the key properties of 2-(4-bromo-3-chloro-2-methoxyphenyl)propanenitrile?
2-(4-bromo-3-chloro-2-methoxyphenyl)propanenitrile has a molecular weight of 274.55 g/mol, XLogP of 3.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-chloro-2-methoxyphenyl)propanenitrile is sourced from PubChem (CID 84810534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).