3-acetyl-5-chloro-4-iodobenzonitrile

C9H5ClINO — CID 171009542

IUPAC3-acetyl-5-chloro-4-iodobenzonitrile
SMILESCC(=O)c1cc(C#N)cc(Cl)c1I
InChIInChI=1S/C9H5ClINO/c1-5(13)7-2-6(4-12)3-8(10)9(7)11/h2-3H,1H3
InChIKeyWXTZUIWAYFSZMC-UHFFFAOYSA-N
MW305.50 g/mol
LogP3.02
Rot. Bonds1

About 3-acetyl-5-chloro-4-iodobenzonitrile

3-acetyl-5-chloro-4-iodobenzonitrile (PubChem CID 171009542) has the molecular formula C9H5ClINO and a molecular weight of 305.50 g/mol. Its IUPAC name is 3-acetyl-5-chloro-4-iodobenzonitrile.

Molecular Properties

Compound Name3-acetyl-5-chloro-4-iodobenzonitrile
PubChem CID171009542
Molecular FormulaC9H5ClINO
Molecular Weight305.50 g/mol
Exact Mass304.91
IUPAC Name3-acetyl-5-chloro-4-iodobenzonitrile
SMILESCC(=O)c1cc(C#N)cc(Cl)c1I
InChIInChI=1S/C9H5ClINO/c1-5(13)7-2-6(4-12)3-8(10)9(7)11/h2-3H,1H3
InChIKeyWXTZUIWAYFSZMC-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'}

Analyze 3-acetyl-5-chloro-4-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

3-acetyl-4-iodo-5-methoxybenzonitrile
CID 171025299
1-(3,5-dichloro-2-iodophenyl)ethanone
CID 171006627
1-(3-chloro-2-iodo-5-methylphenyl)ethanone
CID 171003947
3-acetyl-5-ethoxy-4-iodobenzonitrile
CID 131262781
3-acetyl-4,5-dimethylbenzonitrile
CID 117277025
4-acetyl-2-chloro-5-iodobenzonitrile
CID 171009959
4-acetyl-3-chloro-5-(trifluoromethyl)benzonitrile
CID 171008170
6-acetyl-2-chloro-3-iodobenzonitrile
CID 171009930
4-acetyl-3-chloro-2-iodobenzonitrile
CID 171009684
3-acetyl-5-amino-2-iodobenzonitrile
CID 171025472
3-acetyl-4-ethyl-5-hydroxybenzonitrile
CID 131349260
3-acetyl-4-methylbenzonitrile;ethane
CID 166111749

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-5-chloro-4-iodobenzonitrile?
The IUPAC name of 3-acetyl-5-chloro-4-iodobenzonitrile (CID 171009542) is 3-acetyl-5-chloro-4-iodobenzonitrile.
What is the SMILES notation for 3-acetyl-5-chloro-4-iodobenzonitrile?
The canonical SMILES for 3-acetyl-5-chloro-4-iodobenzonitrile is CC(=O)c1cc(C#N)cc(Cl)c1I.
What is the InChIKey of 3-acetyl-5-chloro-4-iodobenzonitrile?
The InChIKey is WXTZUIWAYFSZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClINO/c1-5(13)7-2-6(4-12)3-8(10)9(7)11/h2-3H,1H3.
What are the key properties of 3-acetyl-5-chloro-4-iodobenzonitrile?
3-acetyl-5-chloro-4-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 3-acetyl-5-chloro-4-iodobenzonitrile is sourced from PubChem (CID 171009542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).