3-acetyl-2-chloro-5-iodobenzaldehyde

C9H6ClIO2 — CID 171002088

IUPAC3-acetyl-2-chloro-5-iodobenzaldehyde
SMILESCC(=O)c1cc(I)cc(C=O)c1Cl
InChIInChI=1S/C9H6ClIO2/c1-5(13)8-3-7(11)2-6(4-12)9(8)10/h2-4H,1H3
InChIKeyISTNSCUSPJZZEH-UHFFFAOYSA-N
MW308.50 g/mol
LogP2.96
Rot. Bonds2

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

3-acetyl-2-chloro-5-iodobenzaldehyde (PubChem CID 171002088) has the molecular formula C9H6ClIO2 and a molecular weight of 308.50 g/mol. Its IUPAC name is 3-acetyl-2-chloro-5-iodobenzaldehyde.

Molecular Properties

Compound Name3-acetyl-2-chloro-5-iodobenzaldehyde
PubChem CID171002088
Molecular FormulaC9H6ClIO2
Molecular Weight308.50 g/mol
Exact Mass307.91
IUPAC Name3-acetyl-2-chloro-5-iodobenzaldehyde
SMILESCC(=O)c1cc(I)cc(C=O)c1Cl
InChIInChI=1S/C9H6ClIO2/c1-5(13)8-3-7(11)2-6(4-12)9(8)10/h2-4H,1H3
InChIKeyISTNSCUSPJZZEH-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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Related Compounds

3-acetyl-2-chloro-5-methylbenzaldehyde
CID 171003545
3-formyl-5-iodo-2-methoxybenzoyl chloride
CID 171015865
1-(2,3,5-triiodophenyl)ethanone
CID 66827286
3-acetyl-4-chloro-5-methylbenzaldehyde
CID 171003796
5-acetyl-3-chloro-2-iodobenzaldehyde
CID 171002056
2-acetyl-4-chloro-3-iodobenzaldehyde
CID 171002089
2-acetyl-4-bromo-5-chlorobenzaldehyde
CID 171000585
1-(2,3-dibromo-5-iodophenyl)ethanone
CID 171001929
3-acetyl-5-ethoxy-2-iodobenzaldehyde
CID 171024794
2-acetyl-4-chloro-5-methoxybenzaldehyde
CID 171002422
3-acetyl-2-chloro-4-methylbenzaldehyde
CID 171003597
2-acetyl-5-(difluoromethyl)-4-iodobenzaldehyde
CID 131629832

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-2-chloro-5-iodobenzaldehyde?
The IUPAC name of 3-acetyl-2-chloro-5-iodobenzaldehyde (CID 171002088) is 3-acetyl-2-chloro-5-iodobenzaldehyde.
What is the SMILES notation for 3-acetyl-2-chloro-5-iodobenzaldehyde?
The canonical SMILES for 3-acetyl-2-chloro-5-iodobenzaldehyde is CC(=O)c1cc(I)cc(C=O)c1Cl.
What is the InChIKey of 3-acetyl-2-chloro-5-iodobenzaldehyde?
The InChIKey is ISTNSCUSPJZZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClIO2/c1-5(13)8-3-7(11)2-6(4-12)9(8)10/h2-4H,1H3.
What are the key properties of 3-acetyl-2-chloro-5-iodobenzaldehyde?
3-acetyl-2-chloro-5-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 3-acetyl-2-chloro-5-iodobenzaldehyde is sourced from PubChem (CID 171002088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).