3-bromo-4-hydroxy-5-methylbenzonitrile

C8H6BrNO — CID 20648447

IUPAC3-bromo-4-hydroxy-5-methylbenzonitrile
SMILESCc1cc(C#N)cc(Br)c1O
InChIInChI=1S/C8H6BrNO/c1-5-2-6(4-10)3-7(9)8(5)11/h2-3,11H,1H3
InChIKeyZPCAQKDCBYZOOE-UHFFFAOYSA-N
MW212.05 g/mol
LogP2.33
Rot. Bonds

About 3-bromo-4-hydroxy-5-methylbenzonitrile

3-bromo-4-hydroxy-5-methylbenzonitrile (PubChem CID 20648447) has the molecular formula C8H6BrNO and a molecular weight of 212.05 g/mol. Its IUPAC name is 3-bromo-4-hydroxy-5-methylbenzonitrile.

Molecular Properties

Compound Name3-bromo-4-hydroxy-5-methylbenzonitrile
PubChem CID20648447
Molecular FormulaC8H6BrNO
Molecular Weight212.05 g/mol
Exact Mass210.96
IUPAC Name3-bromo-4-hydroxy-5-methylbenzonitrile
SMILESCc1cc(C#N)cc(Br)c1O
InChIInChI=1S/C8H6BrNO/c1-5-2-6(4-10)3-7(9)8(5)11/h2-3,11H,1H3
InChIKeyZPCAQKDCBYZOOE-UHFFFAOYSA-N
XLogP2.33
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.05
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-bromo-4-hydroxy-5-methylbenzonitrile 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 3-bromo-4-hydroxy-5-methylbenzonitrile?
The IUPAC name of 3-bromo-4-hydroxy-5-methylbenzonitrile (CID 20648447) is 3-bromo-4-hydroxy-5-methylbenzonitrile.
What is the SMILES notation for 3-bromo-4-hydroxy-5-methylbenzonitrile?
The canonical SMILES for 3-bromo-4-hydroxy-5-methylbenzonitrile is Cc1cc(C#N)cc(Br)c1O.
What is the InChIKey of 3-bromo-4-hydroxy-5-methylbenzonitrile?
The InChIKey is ZPCAQKDCBYZOOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrNO/c1-5-2-6(4-10)3-7(9)8(5)11/h2-3,11H,1H3.
What are the key properties of 3-bromo-4-hydroxy-5-methylbenzonitrile?
3-bromo-4-hydroxy-5-methylbenzonitrile has a molecular weight of 212.05 g/mol, XLogP of 2.33, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-hydroxy-5-methylbenzonitrile is sourced from PubChem (CID 20648447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).