2-(4-bromo-2-chloro-6-ethylphenyl)acetonitrile

C10H9BrClN — CID 135380565

IUPAC2-(4-bromo-2-chloro-6-ethylphenyl)acetonitrile
SMILESCCc1cc(Br)cc(Cl)c1CC#N
InChIInChI=1S/C10H9BrClN/c1-2-7-5-8(11)6-10(12)9(7)3-4-13/h5-6H,2-3H2,1H3
InChIKeyYDXCKWVTHZHLPG-UHFFFAOYSA-N
MW258.55 g/mol
LogP3.73
Rot. Bonds2

About 2-(4-bromo-2-chloro-6-ethylphenyl)acetonitrile

2-(4-bromo-2-chloro-6-ethylphenyl)acetonitrile (PubChem CID 135380565) has the molecular formula C10H9BrClN and a molecular weight of 258.55 g/mol. Its IUPAC name is 2-(4-bromo-2-chloro-6-ethylphenyl)acetonitrile.

Molecular Properties

Compound Name2-(4-bromo-2-chloro-6-ethylphenyl)acetonitrile
PubChem CID135380565
Molecular FormulaC10H9BrClN
Molecular Weight258.55 g/mol
Exact Mass256.96
IUPAC Name2-(4-bromo-2-chloro-6-ethylphenyl)acetonitrile
SMILESCCc1cc(Br)cc(Cl)c1CC#N
InChIInChI=1S/C10H9BrClN/c1-2-7-5-8(11)6-10(12)9(7)3-4-13/h5-6H,2-3H2,1H3
InChIKeyYDXCKWVTHZHLPG-UHFFFAOYSA-N
XLogP3.73
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.55
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2-(4-bromo-2-chloro-6-ethylphenyl)acetonitrile 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-2-chloro-6-ethylphenyl)acetonitrile?
The IUPAC name of 2-(4-bromo-2-chloro-6-ethylphenyl)acetonitrile (CID 135380565) is 2-(4-bromo-2-chloro-6-ethylphenyl)acetonitrile.
What is the SMILES notation for 2-(4-bromo-2-chloro-6-ethylphenyl)acetonitrile?
The canonical SMILES for 2-(4-bromo-2-chloro-6-ethylphenyl)acetonitrile is CCc1cc(Br)cc(Cl)c1CC#N.
What is the InChIKey of 2-(4-bromo-2-chloro-6-ethylphenyl)acetonitrile?
The InChIKey is YDXCKWVTHZHLPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrClN/c1-2-7-5-8(11)6-10(12)9(7)3-4-13/h5-6H,2-3H2,1H3.
What are the key properties of 2-(4-bromo-2-chloro-6-ethylphenyl)acetonitrile?
2-(4-bromo-2-chloro-6-ethylphenyl)acetonitrile has a molecular weight of 258.55 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-chloro-6-ethylphenyl)acetonitrile is sourced from PubChem (CID 135380565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).