2-bromo-6-chloro-3-ethoxy-4-(1-hydroxyethyl)benzonitrile

C11H11BrClNO2 — CID 86677666

IUPAC2-bromo-6-chloro-3-ethoxy-4-(1-hydroxyethyl)benzonitrile
SMILESCCOc1c(C(C)O)cc(Cl)c(C#N)c1Br
InChIInChI=1S/C11H11BrClNO2/c1-3-16-11-7(6(2)15)4-9(13)8(5-14)10(11)12/h4,6,15H,3H2,1-2H3
InChIKeyUXLVYSFJUUTVSX-UHFFFAOYSA-N
MW304.57 g/mol
LogP3.43
Rot. Bonds3

About 2-bromo-6-chloro-3-ethoxy-4-(1-hydroxyethyl)benzonitrile

2-bromo-6-chloro-3-ethoxy-4-(1-hydroxyethyl)benzonitrile (PubChem CID 86677666) has the molecular formula C11H11BrClNO2 and a molecular weight of 304.57 g/mol. Its IUPAC name is 2-bromo-6-chloro-3-ethoxy-4-(1-hydroxyethyl)benzonitrile.

Molecular Properties

Compound Name2-bromo-6-chloro-3-ethoxy-4-(1-hydroxyethyl)benzonitrile
PubChem CID86677666
Molecular FormulaC11H11BrClNO2
Molecular Weight304.57 g/mol
Exact Mass302.97
IUPAC Name2-bromo-6-chloro-3-ethoxy-4-(1-hydroxyethyl)benzonitrile
SMILESCCOc1c(C(C)O)cc(Cl)c(C#N)c1Br
InChIInChI=1S/C11H11BrClNO2/c1-3-16-11-7(6(2)15)4-9(13)8(5-14)10(11)12/h4,6,15H,3H2,1-2H3
InChIKeyUXLVYSFJUUTVSX-UHFFFAOYSA-N
XLogP3.43
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.57
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-bromo-6-chloro-3-ethoxy-4-(1-hydroxyethyl)benzonitrile 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-bromo-6-chloro-3-ethoxy-4-(1-hydroxyethyl)benzonitrile?
The IUPAC name of 2-bromo-6-chloro-3-ethoxy-4-(1-hydroxyethyl)benzonitrile (CID 86677666) is 2-bromo-6-chloro-3-ethoxy-4-(1-hydroxyethyl)benzonitrile.
What is the SMILES notation for 2-bromo-6-chloro-3-ethoxy-4-(1-hydroxyethyl)benzonitrile?
The canonical SMILES for 2-bromo-6-chloro-3-ethoxy-4-(1-hydroxyethyl)benzonitrile is CCOc1c(C(C)O)cc(Cl)c(C#N)c1Br.
What is the InChIKey of 2-bromo-6-chloro-3-ethoxy-4-(1-hydroxyethyl)benzonitrile?
The InChIKey is UXLVYSFJUUTVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrClNO2/c1-3-16-11-7(6(2)15)4-9(13)8(5-14)10(11)12/h4,6,15H,3H2,1-2H3.
What are the key properties of 2-bromo-6-chloro-3-ethoxy-4-(1-hydroxyethyl)benzonitrile?
2-bromo-6-chloro-3-ethoxy-4-(1-hydroxyethyl)benzonitrile has a molecular weight of 304.57 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-chloro-3-ethoxy-4-(1-hydroxyethyl)benzonitrile is sourced from PubChem (CID 86677666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).