6-acetyl-3-fluoro-2-iodobenzonitrile

C9H5FINO — CID 171021340

IUPAC6-acetyl-3-fluoro-2-iodobenzonitrile
SMILESCC(=O)c1ccc(F)c(I)c1C#N
InChIInChI=1S/C9H5FINO/c1-5(13)6-2-3-8(10)9(11)7(6)4-12/h2-3H,1H3
InChIKeyZUJLXHVLMLTNJR-UHFFFAOYSA-N
MW289.05 g/mol
LogP2.50
Rot. Bonds1

About 6-acetyl-3-fluoro-2-iodobenzonitrile

6-acetyl-3-fluoro-2-iodobenzonitrile (PubChem CID 171021340) has the molecular formula C9H5FINO and a molecular weight of 289.05 g/mol. Its IUPAC name is 6-acetyl-3-fluoro-2-iodobenzonitrile.

Molecular Properties

Compound Name6-acetyl-3-fluoro-2-iodobenzonitrile
PubChem CID171021340
Molecular FormulaC9H5FINO
Molecular Weight289.05 g/mol
Exact Mass288.94
IUPAC Name6-acetyl-3-fluoro-2-iodobenzonitrile
SMILESCC(=O)c1ccc(F)c(I)c1C#N
InChIInChI=1S/C9H5FINO/c1-5(13)6-2-3-8(10)9(11)7(6)4-12/h2-3H,1H3
InChIKeyZUJLXHVLMLTNJR-UHFFFAOYSA-N
XLogP2.50
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.05
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-acetyl-2-fluoro-3-iodobenzonitrile
CID 171021224
6-acetyl-3-fluoro-2-formylbenzonitrile
CID 171015997
6-acetyl-3-fluoro-2-nitrobenzonitrile
CID 131283565
1-(4-fluoro-2-hydroxy-3-iodophenyl)ethanone
CID 171015937
3-acetyl-6-hydroxy-2-iodobenzonitrile
CID 171020129
6-acetyl-2-(difluoromethoxy)-3-fluorobenzonitrile
CID 131396248
6-acetyl-2-chloro-3-iodobenzonitrile
CID 171009930
2-acetyl-6-fluoro-4-iodobenzonitrile
CID 131536374
3-acetyl-2-bromo-6-iodobenzonitrile
CID 171004861
6-acetyl-3-hydroxy-2-methylbenzonitrile
CID 171020267
6-acetyl-3-chloro-2-hydroxybenzonitrile
CID 171008954
6-acetyl-3-bromo-2-(difluoromethyl)benzonitrile
CID 171000737

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-3-fluoro-2-iodobenzonitrile?
The IUPAC name of 6-acetyl-3-fluoro-2-iodobenzonitrile (CID 171021340) is 6-acetyl-3-fluoro-2-iodobenzonitrile.
What is the SMILES notation for 6-acetyl-3-fluoro-2-iodobenzonitrile?
The canonical SMILES for 6-acetyl-3-fluoro-2-iodobenzonitrile is CC(=O)c1ccc(F)c(I)c1C#N.
What is the InChIKey of 6-acetyl-3-fluoro-2-iodobenzonitrile?
The InChIKey is ZUJLXHVLMLTNJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5FINO/c1-5(13)6-2-3-8(10)9(11)7(6)4-12/h2-3H,1H3.
What are the key properties of 6-acetyl-3-fluoro-2-iodobenzonitrile?
6-acetyl-3-fluoro-2-iodobenzonitrile has a molecular weight of 289.05 g/mol, XLogP of 2.50, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-3-fluoro-2-iodobenzonitrile is sourced from PubChem (CID 171021340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).