2-[bromo(iodo)methyl]-2-(4-chlorophenyl)hexanenitrile

C13H14BrClIN — CID 70381704

IUPAC2-[bromo(iodo)methyl]-2-(4-chlorophenyl)hexanenitrile
SMILESCCCCC(C#N)(c1ccc(Cl)cc1)C(Br)I
InChIInChI=1S/C13H14BrClIN/c1-2-3-8-13(9-17,12(14)16)10-4-6-11(15)7-5-10/h4-7,12H,2-3,8H2,1H3
InChIKeyXMGCUQSRJVPDQY-UHFFFAOYSA-N
MW426.52 g/mol
LogP5.45
Rot. Bonds5

About 2-[bromo(iodo)methyl]-2-(4-chlorophenyl)hexanenitrile

2-[bromo(iodo)methyl]-2-(4-chlorophenyl)hexanenitrile (PubChem CID 70381704) has the molecular formula C13H14BrClIN and a molecular weight of 426.52 g/mol. Its IUPAC name is 2-[bromo(iodo)methyl]-2-(4-chlorophenyl)hexanenitrile.

Molecular Properties

Compound Name2-[bromo(iodo)methyl]-2-(4-chlorophenyl)hexanenitrile
PubChem CID70381704
Molecular FormulaC13H14BrClIN
Molecular Weight426.52 g/mol
Exact Mass424.90
IUPAC Name2-[bromo(iodo)methyl]-2-(4-chlorophenyl)hexanenitrile
SMILESCCCCC(C#N)(c1ccc(Cl)cc1)C(Br)I
InChIInChI=1S/C13H14BrClIN/c1-2-3-8-13(9-17,12(14)16)10-4-6-11(15)7-5-10/h4-7,12H,2-3,8H2,1H3
InChIKeyXMGCUQSRJVPDQY-UHFFFAOYSA-N
XLogP5.45
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.52
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-[bromo(iodo)methyl]-2-(4-chlorophenyl)hexanenitrile 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(iodo)methyl]-2-(4-chlorophenyl)hexanenitrile?
The IUPAC name of 2-[bromo(iodo)methyl]-2-(4-chlorophenyl)hexanenitrile (CID 70381704) is 2-[bromo(iodo)methyl]-2-(4-chlorophenyl)hexanenitrile.
What is the SMILES notation for 2-[bromo(iodo)methyl]-2-(4-chlorophenyl)hexanenitrile?
The canonical SMILES for 2-[bromo(iodo)methyl]-2-(4-chlorophenyl)hexanenitrile is CCCCC(C#N)(c1ccc(Cl)cc1)C(Br)I.
What is the InChIKey of 2-[bromo(iodo)methyl]-2-(4-chlorophenyl)hexanenitrile?
The InChIKey is XMGCUQSRJVPDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClIN/c1-2-3-8-13(9-17,12(14)16)10-4-6-11(15)7-5-10/h4-7,12H,2-3,8H2,1H3.
What are the key properties of 2-[bromo(iodo)methyl]-2-(4-chlorophenyl)hexanenitrile?
2-[bromo(iodo)methyl]-2-(4-chlorophenyl)hexanenitrile has a molecular weight of 426.52 g/mol, XLogP of 5.45, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo(iodo)methyl]-2-(4-chlorophenyl)hexanenitrile is sourced from PubChem (CID 70381704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).