5-acetyl-3-chloro-2-iodobenzaldehyde

C9H6ClIO2 — CID 171002056

IUPAC5-acetyl-3-chloro-2-iodobenzaldehyde
SMILESCC(=O)c1cc(Cl)c(I)c(C=O)c1
InChIInChI=1S/C9H6ClIO2/c1-5(13)6-2-7(4-12)9(11)8(10)3-6/h2-4H,1H3
InChIKeyHTALOMFGFAVTNP-UHFFFAOYSA-N
MW308.50 g/mol
LogP2.96
Rot. Bonds2

About 5-acetyl-3-chloro-2-iodobenzaldehyde

5-acetyl-3-chloro-2-iodobenzaldehyde (PubChem CID 171002056) has the molecular formula C9H6ClIO2 and a molecular weight of 308.50 g/mol. Its IUPAC name is 5-acetyl-3-chloro-2-iodobenzaldehyde.

Molecular Properties

Compound Name5-acetyl-3-chloro-2-iodobenzaldehyde
PubChem CID171002056
Molecular FormulaC9H6ClIO2
Molecular Weight308.50 g/mol
Exact Mass307.91
IUPAC Name5-acetyl-3-chloro-2-iodobenzaldehyde
SMILESCC(=O)c1cc(Cl)c(I)c(C=O)c1
InChIInChI=1S/C9H6ClIO2/c1-5(13)6-2-7(4-12)9(11)8(10)3-6/h2-4H,1H3
InChIKeyHTALOMFGFAVTNP-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'}

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-3-chloro-2-iodobenzaldehyde?
The IUPAC name of 5-acetyl-3-chloro-2-iodobenzaldehyde (CID 171002056) is 5-acetyl-3-chloro-2-iodobenzaldehyde.
What is the SMILES notation for 5-acetyl-3-chloro-2-iodobenzaldehyde?
The canonical SMILES for 5-acetyl-3-chloro-2-iodobenzaldehyde is CC(=O)c1cc(Cl)c(I)c(C=O)c1.
What is the InChIKey of 5-acetyl-3-chloro-2-iodobenzaldehyde?
The InChIKey is HTALOMFGFAVTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClIO2/c1-5(13)6-2-7(4-12)9(11)8(10)3-6/h2-4H,1H3.
What are the key properties of 5-acetyl-3-chloro-2-iodobenzaldehyde?
5-acetyl-3-chloro-2-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 5-acetyl-3-chloro-2-iodobenzaldehyde is sourced from PubChem (CID 171002056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).