3-acetyl-6-hydroxy-2-iodobenzonitrile

C9H6INO2 — CID 171020129

IUPAC3-acetyl-6-hydroxy-2-iodobenzonitrile
SMILESCC(=O)c1ccc(O)c(C#N)c1I
InChIInChI=1S/C9H6INO2/c1-5(12)6-2-3-8(13)7(4-11)9(6)10/h2-3,13H,1H3
InChIKeyDGFNEWSZUGRATJ-UHFFFAOYSA-N
MW287.06 g/mol
LogP2.07
Rot. Bonds1

About 3-acetyl-6-hydroxy-2-iodobenzonitrile

3-acetyl-6-hydroxy-2-iodobenzonitrile (PubChem CID 171020129) has the molecular formula C9H6INO2 and a molecular weight of 287.06 g/mol. Its IUPAC name is 3-acetyl-6-hydroxy-2-iodobenzonitrile.

Molecular Properties

Compound Name3-acetyl-6-hydroxy-2-iodobenzonitrile
PubChem CID171020129
Molecular FormulaC9H6INO2
Molecular Weight287.06 g/mol
Exact Mass286.94
IUPAC Name3-acetyl-6-hydroxy-2-iodobenzonitrile
SMILESCC(=O)c1ccc(O)c(C#N)c1I
InChIInChI=1S/C9H6INO2/c1-5(12)6-2-3-8(13)7(4-11)9(6)10/h2-3,13H,1H3
InChIKeyDGFNEWSZUGRATJ-UHFFFAOYSA-N
XLogP2.07
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.06
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-acetyl-6-hydroxy-2-iodobenzonitrile 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

6-acetyl-3-hydroxy-2-methylbenzonitrile
CID 171020267
6-acetyl-3-fluoro-2-iodobenzonitrile
CID 171021340
1-(3-fluoro-4-hydroxy-2-iodophenyl)ethanone
CID 171016742
6-acetyl-2-fluoro-3-iodobenzonitrile
CID 171021224
6-acetyl-2-chloro-3-iodobenzonitrile
CID 171009930
3-acetyl-2-bromo-6-iodobenzonitrile
CID 171004861
6-acetyl-3-chloro-2-hydroxybenzonitrile
CID 171008954
4-acetyl-3-chloro-2-iodobenzonitrile
CID 171009684
4-acetyl-3-bromo-2-iodobenzonitrile
CID 171005017
3,6-dihydroxybenzene-1,2-dicarbonitrile;3,6-dimethylbenzene-1,2-dicarbonitrile
CID 169425543
3-acetyl-6-iodo-2-nitrobenzonitrile
CID 131305969
(2,3-dicyano-4-hydroxyphenyl) acetate
CID 69337049

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-6-hydroxy-2-iodobenzonitrile?
The IUPAC name of 3-acetyl-6-hydroxy-2-iodobenzonitrile (CID 171020129) is 3-acetyl-6-hydroxy-2-iodobenzonitrile.
What is the SMILES notation for 3-acetyl-6-hydroxy-2-iodobenzonitrile?
The canonical SMILES for 3-acetyl-6-hydroxy-2-iodobenzonitrile is CC(=O)c1ccc(O)c(C#N)c1I.
What is the InChIKey of 3-acetyl-6-hydroxy-2-iodobenzonitrile?
The InChIKey is DGFNEWSZUGRATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6INO2/c1-5(12)6-2-3-8(13)7(4-11)9(6)10/h2-3,13H,1H3.
What are the key properties of 3-acetyl-6-hydroxy-2-iodobenzonitrile?
3-acetyl-6-hydroxy-2-iodobenzonitrile has a molecular weight of 287.06 g/mol, XLogP of 2.07, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-6-hydroxy-2-iodobenzonitrile is sourced from PubChem (CID 171020129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).