2-acetyl-3-hydroxy-4-iodobenzonitrile

C9H6INO2 — CID 171020060

IUPAC2-acetyl-3-hydroxy-4-iodobenzonitrile
SMILESCC(=O)c1c(C#N)ccc(I)c1O
InChIInChI=1S/C9H6INO2/c1-5(12)8-6(4-11)2-3-7(10)9(8)13/h2-3,13H,1H3
InChIKeyFEUTYDAITXFVTI-UHFFFAOYSA-N
MW287.06 g/mol
LogP2.07
Rot. Bonds1

About 2-acetyl-3-hydroxy-4-iodobenzonitrile

2-acetyl-3-hydroxy-4-iodobenzonitrile (PubChem CID 171020060) has the molecular formula C9H6INO2 and a molecular weight of 287.06 g/mol. Its IUPAC name is 2-acetyl-3-hydroxy-4-iodobenzonitrile.

Molecular Properties

Compound Name2-acetyl-3-hydroxy-4-iodobenzonitrile
PubChem CID171020060
Molecular FormulaC9H6INO2
Molecular Weight287.06 g/mol
Exact Mass286.94
IUPAC Name2-acetyl-3-hydroxy-4-iodobenzonitrile
SMILESCC(=O)c1c(C#N)ccc(I)c1O
InChIInChI=1S/C9H6INO2/c1-5(12)8-6(4-11)2-3-7(10)9(8)13/h2-3,13H,1H3
InChIKeyFEUTYDAITXFVTI-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'}

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Related Compounds

3-acetyl-2-bromo-4-iodobenzonitrile
CID 171004970
3-acetyl-2-hydroxy-4-methylbenzonitrile
CID 171020901
methyl 3-cyano-2-hydroxy-6-iodobenzoate
CID 130893263
3-acetyl-2-chloro-4-hydroxybenzonitrile
CID 171008953
methyl 6-cyano-2,3-diiodobenzoate
CID 130923706
2-acetyl-4-amino-3-methylbenzonitrile
CID 171013379
2-acetyl-5-amino-3-iodobenzonitrile
CID 171025353
ethyl 6-cyano-2,3-diiodobenzoate
CID 134644151
6-cyano-2-formyl-3-iodobenzamide
CID 171012768
3-acetyl-2,4-dibromobenzonitrile
CID 171007444
2-acetyl-4-bromo-3-methoxybenzonitrile
CID 171005577
2-acetyl-3-chloro-4-methoxybenzonitrile
CID 171003277

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-3-hydroxy-4-iodobenzonitrile?
The IUPAC name of 2-acetyl-3-hydroxy-4-iodobenzonitrile (CID 171020060) is 2-acetyl-3-hydroxy-4-iodobenzonitrile.
What is the SMILES notation for 2-acetyl-3-hydroxy-4-iodobenzonitrile?
The canonical SMILES for 2-acetyl-3-hydroxy-4-iodobenzonitrile is CC(=O)c1c(C#N)ccc(I)c1O.
What is the InChIKey of 2-acetyl-3-hydroxy-4-iodobenzonitrile?
The InChIKey is FEUTYDAITXFVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6INO2/c1-5(12)8-6(4-11)2-3-7(10)9(8)13/h2-3,13H,1H3.
What are the key properties of 2-acetyl-3-hydroxy-4-iodobenzonitrile?
2-acetyl-3-hydroxy-4-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 2-acetyl-3-hydroxy-4-iodobenzonitrile is sourced from PubChem (CID 171020060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).