2-acetyl-4-bromo-5-hydroxybenzonitrile

C9H6BrNO2 — CID 171003376

IUPAC2-acetyl-4-bromo-5-hydroxybenzonitrile
SMILESCC(=O)c1cc(Br)c(O)cc1C#N
InChIInChI=1S/C9H6BrNO2/c1-5(12)7-3-8(10)9(13)2-6(7)4-11/h2-3,13H,1H3
InChIKeyUBGJFXJJDMBHQS-UHFFFAOYSA-N
MW240.06 g/mol
LogP2.23
Rot. Bonds1

About 2-acetyl-4-bromo-5-hydroxybenzonitrile

2-acetyl-4-bromo-5-hydroxybenzonitrile (PubChem CID 171003376) has the molecular formula C9H6BrNO2 and a molecular weight of 240.06 g/mol. Its IUPAC name is 2-acetyl-4-bromo-5-hydroxybenzonitrile.

Molecular Properties

Compound Name2-acetyl-4-bromo-5-hydroxybenzonitrile
PubChem CID171003376
Molecular FormulaC9H6BrNO2
Molecular Weight240.06 g/mol
Exact Mass238.96
IUPAC Name2-acetyl-4-bromo-5-hydroxybenzonitrile
SMILESCC(=O)c1cc(Br)c(O)cc1C#N
InChIInChI=1S/C9H6BrNO2/c1-5(12)7-3-8(10)9(13)2-6(7)4-11/h2-3,13H,1H3
InChIKeyUBGJFXJJDMBHQS-UHFFFAOYSA-N
XLogP2.23
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.06
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-acetyl-4-bromo-5-hydroxybenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-acetyl-4,5-dibromobenzonitrile
CID 171007294
5-bromo-2-cyano-4-hydroxybenzoic acid
CID 121227775
2-acetyl-5-amino-4-bromobenzonitrile
CID 171011745
2-acetyl-5-bromo-4-methylbenzonitrile
CID 171008316
2,4-dibromo-5-hydroxybenzonitrile
CID 131338627
2-acetyl-5-bromo-4-(trifluoromethyl)benzonitrile
CID 171008277
4-bromo-5-hydroxy-2-methylbenzonitrile
CID 131314645
4-acetyl-5-bromo-2-chlorobenzonitrile
CID 171001485
5-acetyl-4-ethyl-2-hydroxybenzonitrile
CID 131349259
2-acetyl-4-formyl-5-methylbenzonitrile
CID 171016667
2-acetyl-4-(difluoromethyl)-5-methylbenzonitrile
CID 131329034
4-acetyl-5-hydroxy-2-(trifluoromethyl)benzonitrile
CID 171019981

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-4-bromo-5-hydroxybenzonitrile?
The IUPAC name of 2-acetyl-4-bromo-5-hydroxybenzonitrile (CID 171003376) is 2-acetyl-4-bromo-5-hydroxybenzonitrile.
What is the SMILES notation for 2-acetyl-4-bromo-5-hydroxybenzonitrile?
The canonical SMILES for 2-acetyl-4-bromo-5-hydroxybenzonitrile is CC(=O)c1cc(Br)c(O)cc1C#N.
What is the InChIKey of 2-acetyl-4-bromo-5-hydroxybenzonitrile?
The InChIKey is UBGJFXJJDMBHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrNO2/c1-5(12)7-3-8(10)9(13)2-6(7)4-11/h2-3,13H,1H3.
What are the key properties of 2-acetyl-4-bromo-5-hydroxybenzonitrile?
2-acetyl-4-bromo-5-hydroxybenzonitrile has a molecular weight of 240.06 g/mol, XLogP of 2.23, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-4-bromo-5-hydroxybenzonitrile is sourced from PubChem (CID 171003376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).