2-bromo-2-(2,4,6-trimethylphenyl)acetonitrile

C11H12BrN — CID 83085995

IUPAC2-bromo-2-(2,4,6-trimethylphenyl)acetonitrile
SMILESCc1cc(C)c(C(Br)C#N)c(C)c1
InChIInChI=1S/C11H12BrN/c1-7-4-8(2)11(9(3)5-7)10(12)6-13/h4-5,10H,1-3H3
InChIKeyIIRNCKMTEKTURQ-UHFFFAOYSA-N
MW238.13 g/mol
LogP3.57
Rot. Bonds1

About 2-bromo-2-(2,4,6-trimethylphenyl)acetonitrile

2-bromo-2-(2,4,6-trimethylphenyl)acetonitrile (PubChem CID 83085995) has the molecular formula C11H12BrN and a molecular weight of 238.13 g/mol. Its IUPAC name is 2-bromo-2-(2,4,6-trimethylphenyl)acetonitrile.

Molecular Properties

Compound Name2-bromo-2-(2,4,6-trimethylphenyl)acetonitrile
PubChem CID83085995
Molecular FormulaC11H12BrN
Molecular Weight238.13 g/mol
Exact Mass237.02
IUPAC Name2-bromo-2-(2,4,6-trimethylphenyl)acetonitrile
SMILESCc1cc(C)c(C(Br)C#N)c(C)c1
InChIInChI=1S/C11H12BrN/c1-7-4-8(2)11(9(3)5-7)10(12)6-13/h4-5,10H,1-3H3
InChIKeyIIRNCKMTEKTURQ-UHFFFAOYSA-N
XLogP3.57
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.13
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-(2,4,6-trimethylphenyl)acetonitrile?
The IUPAC name of 2-bromo-2-(2,4,6-trimethylphenyl)acetonitrile (CID 83085995) is 2-bromo-2-(2,4,6-trimethylphenyl)acetonitrile.
What is the SMILES notation for 2-bromo-2-(2,4,6-trimethylphenyl)acetonitrile?
The canonical SMILES for 2-bromo-2-(2,4,6-trimethylphenyl)acetonitrile is Cc1cc(C)c(C(Br)C#N)c(C)c1.
What is the InChIKey of 2-bromo-2-(2,4,6-trimethylphenyl)acetonitrile?
The InChIKey is IIRNCKMTEKTURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN/c1-7-4-8(2)11(9(3)5-7)10(12)6-13/h4-5,10H,1-3H3.
What are the key properties of 2-bromo-2-(2,4,6-trimethylphenyl)acetonitrile?
2-bromo-2-(2,4,6-trimethylphenyl)acetonitrile has a molecular weight of 238.13 g/mol, XLogP of 3.57, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-(2,4,6-trimethylphenyl)acetonitrile is sourced from PubChem (CID 83085995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).