6-acetyl-2-chloro-3-iodobenzonitrile

C9H5ClINO — CID 171009930

IUPAC6-acetyl-2-chloro-3-iodobenzonitrile
SMILESCC(=O)c1ccc(I)c(Cl)c1C#N
InChIInChI=1S/C9H5ClINO/c1-5(13)6-2-3-8(11)9(10)7(6)4-12/h2-3H,1H3
InChIKeyGKORGDVCPZRYBQ-UHFFFAOYSA-N
MW305.50 g/mol
LogP3.02
Rot. Bonds1

About 6-acetyl-2-chloro-3-iodobenzonitrile

6-acetyl-2-chloro-3-iodobenzonitrile (PubChem CID 171009930) has the molecular formula C9H5ClINO and a molecular weight of 305.50 g/mol. Its IUPAC name is 6-acetyl-2-chloro-3-iodobenzonitrile.

Molecular Properties

Compound Name6-acetyl-2-chloro-3-iodobenzonitrile
PubChem CID171009930
Molecular FormulaC9H5ClINO
Molecular Weight305.50 g/mol
Exact Mass304.91
IUPAC Name6-acetyl-2-chloro-3-iodobenzonitrile
SMILESCC(=O)c1ccc(I)c(Cl)c1C#N
InChIInChI=1S/C9H5ClINO/c1-5(13)6-2-3-8(11)9(10)7(6)4-12/h2-3H,1H3
InChIKeyGKORGDVCPZRYBQ-UHFFFAOYSA-N
XLogP3.02
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.50
LogP ≤ 53.02
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
3-acetyl-2-bromo-6-iodobenzonitrile
CID 171004861
6-acetyl-3-chloro-2-hydroxybenzonitrile
CID 171008954
6-acetyl-3-fluoro-2-iodobenzonitrile
CID 171021340
4-acetyl-3-chloro-2-iodobenzonitrile
CID 171009684
3-acetyl-2-chloro-6-(trifluoromethyl)benzonitrile
CID 171008610
6-acetyl-2-chloro-3-(trifluoromethoxy)benzonitrile
CID 171004647
3-acetyl-6-iodo-2-nitrobenzonitrile
CID 131305969
3-acetyl-6-hydroxy-2-iodobenzonitrile
CID 171020129
6-acetyl-2-chloro-3-phenylmethoxybenzonitrile
CID 91863645
6-acetyl-3-hydroxy-2-methylbenzonitrile
CID 171020267
4-acetyl-2-chloro-5-iodobenzonitrile
CID 171009959

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-2-chloro-3-iodobenzonitrile?
The IUPAC name of 6-acetyl-2-chloro-3-iodobenzonitrile (CID 171009930) is 6-acetyl-2-chloro-3-iodobenzonitrile.
What is the SMILES notation for 6-acetyl-2-chloro-3-iodobenzonitrile?
The canonical SMILES for 6-acetyl-2-chloro-3-iodobenzonitrile is CC(=O)c1ccc(I)c(Cl)c1C#N.
What is the InChIKey of 6-acetyl-2-chloro-3-iodobenzonitrile?
The InChIKey is GKORGDVCPZRYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClINO/c1-5(13)6-2-3-8(11)9(10)7(6)4-12/h2-3H,1H3.
What are the key properties of 6-acetyl-2-chloro-3-iodobenzonitrile?
6-acetyl-2-chloro-3-iodobenzonitrile has a molecular weight of 305.50 g/mol, XLogP of 3.02, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-2-chloro-3-iodobenzonitrile is sourced from PubChem (CID 171009930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).