2-(3-bromo-4-hydroxy-2,5,6-trimethylphenyl)acetonitrile

C11H12BrNO — CID 115110966

IUPAC2-(3-bromo-4-hydroxy-2,5,6-trimethylphenyl)acetonitrile
SMILESCc1c(C)c(CC#N)c(C)c(Br)c1O
InChIInChI=1S/C11H12BrNO/c1-6-7(2)11(14)10(12)8(3)9(6)4-5-13/h14H,4H2,1-3H3
InChIKeyXGJBFEVEYLEUKF-UHFFFAOYSA-N
MW254.13 g/mol
LogP3.15
Rot. Bonds1

About 2-(3-bromo-4-hydroxy-2,5,6-trimethylphenyl)acetonitrile

2-(3-bromo-4-hydroxy-2,5,6-trimethylphenyl)acetonitrile (PubChem CID 115110966) has the molecular formula C11H12BrNO and a molecular weight of 254.13 g/mol. Its IUPAC name is 2-(3-bromo-4-hydroxy-2,5,6-trimethylphenyl)acetonitrile.

Molecular Properties

Compound Name2-(3-bromo-4-hydroxy-2,5,6-trimethylphenyl)acetonitrile
PubChem CID115110966
Molecular FormulaC11H12BrNO
Molecular Weight254.13 g/mol
Exact Mass253.01
IUPAC Name2-(3-bromo-4-hydroxy-2,5,6-trimethylphenyl)acetonitrile
SMILESCc1c(C)c(CC#N)c(C)c(Br)c1O
InChIInChI=1S/C11H12BrNO/c1-6-7(2)11(14)10(12)8(3)9(6)4-5-13/h14H,4H2,1-3H3
InChIKeyXGJBFEVEYLEUKF-UHFFFAOYSA-N
XLogP3.15
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.13
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(3-bromo-4-hydroxy-2,5,6-trimethylphenyl)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-(3-bromo-4-hydroxy-2,5,6-trimethylphenyl)acetonitrile?
The IUPAC name of 2-(3-bromo-4-hydroxy-2,5,6-trimethylphenyl)acetonitrile (CID 115110966) is 2-(3-bromo-4-hydroxy-2,5,6-trimethylphenyl)acetonitrile.
What is the SMILES notation for 2-(3-bromo-4-hydroxy-2,5,6-trimethylphenyl)acetonitrile?
The canonical SMILES for 2-(3-bromo-4-hydroxy-2,5,6-trimethylphenyl)acetonitrile is Cc1c(C)c(CC#N)c(C)c(Br)c1O.
What is the InChIKey of 2-(3-bromo-4-hydroxy-2,5,6-trimethylphenyl)acetonitrile?
The InChIKey is XGJBFEVEYLEUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO/c1-6-7(2)11(14)10(12)8(3)9(6)4-5-13/h14H,4H2,1-3H3.
What are the key properties of 2-(3-bromo-4-hydroxy-2,5,6-trimethylphenyl)acetonitrile?
2-(3-bromo-4-hydroxy-2,5,6-trimethylphenyl)acetonitrile has a molecular weight of 254.13 g/mol, XLogP of 3.15, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-hydroxy-2,5,6-trimethylphenyl)acetonitrile is sourced from PubChem (CID 115110966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).