2-acetyl-4-chloro-3-iodobenzaldehyde

C9H6ClIO2 — CID 171002089

IUPAC2-acetyl-4-chloro-3-iodobenzaldehyde
SMILESCC(=O)c1c(C=O)ccc(Cl)c1I
InChIInChI=1S/C9H6ClIO2/c1-5(13)8-6(4-12)2-3-7(10)9(8)11/h2-4H,1H3
InChIKeyKKQFTUKACORJNL-UHFFFAOYSA-N
MW308.50 g/mol
LogP2.96
Rot. Bonds2

About 2-acetyl-4-chloro-3-iodobenzaldehyde

2-acetyl-4-chloro-3-iodobenzaldehyde (PubChem CID 171002089) has the molecular formula C9H6ClIO2 and a molecular weight of 308.50 g/mol. Its IUPAC name is 2-acetyl-4-chloro-3-iodobenzaldehyde.

Molecular Properties

Compound Name2-acetyl-4-chloro-3-iodobenzaldehyde
PubChem CID171002089
Molecular FormulaC9H6ClIO2
Molecular Weight308.50 g/mol
Exact Mass307.91
IUPAC Name2-acetyl-4-chloro-3-iodobenzaldehyde
SMILESCC(=O)c1c(C=O)ccc(Cl)c1I
InChIInChI=1S/C9H6ClIO2/c1-5(13)8-6(4-12)2-3-7(10)9(8)11/h2-4H,1H3
InChIKeyKKQFTUKACORJNL-UHFFFAOYSA-N
XLogP2.96
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.50
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-acetyl-4-chloro-3-iodobenzaldehyde 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

2-acetyl-4-chloro-3-methoxybenzaldehyde
CID 171002186
3-acetyl-2-iodo-4-methylbenzaldehyde
CID 171015402
3-acetyl-2-chloro-4-methylbenzaldehyde
CID 171003597
5-acetyl-3-chloro-2-iodobenzaldehyde
CID 171002056
4-chloro-2-hydroxy-3-iodobenzaldehyde;3-chloro-2-iodophenol;formaldehyde;methane
CID 158162781
2-acetyl-6-chloro-3-methylbenzaldehyde
CID 171004106
3,4-dichloro-2-(4-methylbenzoyl)benzaldehyde
CID 173369979
3-acetyl-2-chloro-5-iodobenzaldehyde
CID 171002088
1-(3-chloro-2-hydroxy-6-iodophenyl)ethanone
CID 171008221
1-(3-chloro-2-fluoro-6-iodophenyl)ethanone
CID 164892714
3-chloro-2-iodo-6-methylbenzamide
CID 171003854
3-chloro-2-iodophenol;formaldehyde;2-hydroxy-3-iodo-4-methylbenzaldehyde
CID 159404564

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-4-chloro-3-iodobenzaldehyde?
The IUPAC name of 2-acetyl-4-chloro-3-iodobenzaldehyde (CID 171002089) is 2-acetyl-4-chloro-3-iodobenzaldehyde.
What is the SMILES notation for 2-acetyl-4-chloro-3-iodobenzaldehyde?
The canonical SMILES for 2-acetyl-4-chloro-3-iodobenzaldehyde is CC(=O)c1c(C=O)ccc(Cl)c1I.
What is the InChIKey of 2-acetyl-4-chloro-3-iodobenzaldehyde?
The InChIKey is KKQFTUKACORJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClIO2/c1-5(13)8-6(4-12)2-3-7(10)9(8)11/h2-4H,1H3.
What are the key properties of 2-acetyl-4-chloro-3-iodobenzaldehyde?
2-acetyl-4-chloro-3-iodobenzaldehyde has a molecular weight of 308.50 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-4-chloro-3-iodobenzaldehyde is sourced from PubChem (CID 171002089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).