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

C15H11BrClN — CID 118978803

IUPAC4-(4-bromo-2-chloro-6-ethylphenyl)benzonitrile
SMILESCCc1cc(Br)cc(Cl)c1-c1ccc(C#N)cc1
InChIInChI=1S/C15H11BrClN/c1-2-11-7-13(16)8-14(17)15(11)12-5-3-10(9-18)4-6-12/h3-8H,2H2,1H3
InChIKeyVUFVYDAXKSDCPK-UHFFFAOYSA-N
MW320.62 g/mol
LogP5.20
Rot. Bonds2

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

4-(4-bromo-2-chloro-6-ethylphenyl)benzonitrile (PubChem CID 118978803) has the molecular formula C15H11BrClN and a molecular weight of 320.62 g/mol. Its IUPAC name is 4-(4-bromo-2-chloro-6-ethylphenyl)benzonitrile.

Molecular Properties

Compound Name4-(4-bromo-2-chloro-6-ethylphenyl)benzonitrile
PubChem CID118978803
Molecular FormulaC15H11BrClN
Molecular Weight320.62 g/mol
Exact Mass318.98
IUPAC Name4-(4-bromo-2-chloro-6-ethylphenyl)benzonitrile
SMILESCCc1cc(Br)cc(Cl)c1-c1ccc(C#N)cc1
InChIInChI=1S/C15H11BrClN/c1-2-11-7-13(16)8-14(17)15(11)12-5-3-10(9-18)4-6-12/h3-8H,2H2,1H3
InChIKeyVUFVYDAXKSDCPK-UHFFFAOYSA-N
XLogP5.20
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.62
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 4-(4-bromo-2-chloro-6-ethylphenyl)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 4-(4-bromo-2-chloro-6-ethylphenyl)benzonitrile?
The IUPAC name of 4-(4-bromo-2-chloro-6-ethylphenyl)benzonitrile (CID 118978803) is 4-(4-bromo-2-chloro-6-ethylphenyl)benzonitrile.
What is the SMILES notation for 4-(4-bromo-2-chloro-6-ethylphenyl)benzonitrile?
The canonical SMILES for 4-(4-bromo-2-chloro-6-ethylphenyl)benzonitrile is CCc1cc(Br)cc(Cl)c1-c1ccc(C#N)cc1.
What is the InChIKey of 4-(4-bromo-2-chloro-6-ethylphenyl)benzonitrile?
The InChIKey is VUFVYDAXKSDCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrClN/c1-2-11-7-13(16)8-14(17)15(11)12-5-3-10(9-18)4-6-12/h3-8H,2H2,1H3.
What are the key properties of 4-(4-bromo-2-chloro-6-ethylphenyl)benzonitrile?
4-(4-bromo-2-chloro-6-ethylphenyl)benzonitrile has a molecular weight of 320.62 g/mol, XLogP of 5.20, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-chloro-6-ethylphenyl)benzonitrile is sourced from PubChem (CID 118978803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).