3-acetyl-2-iodo-4-methylbenzaldehyde

C10H9IO2 — CID 171015402

IUPAC3-acetyl-2-iodo-4-methylbenzaldehyde
SMILESCC(=O)c1c(C)ccc(C=O)c1I
InChIInChI=1S/C10H9IO2/c1-6-3-4-8(5-12)10(11)9(6)7(2)13/h3-5H,1-2H3
InChIKeyQWQOKXIRFIVBTB-UHFFFAOYSA-N
MW288.08 g/mol
LogP2.61
Rot. Bonds2

About 3-acetyl-2-iodo-4-methylbenzaldehyde

3-acetyl-2-iodo-4-methylbenzaldehyde (PubChem CID 171015402) has the molecular formula C10H9IO2 and a molecular weight of 288.08 g/mol. Its IUPAC name is 3-acetyl-2-iodo-4-methylbenzaldehyde.

Molecular Properties

Compound Name3-acetyl-2-iodo-4-methylbenzaldehyde
PubChem CID171015402
Molecular FormulaC10H9IO2
Molecular Weight288.08 g/mol
Exact Mass287.96
IUPAC Name3-acetyl-2-iodo-4-methylbenzaldehyde
SMILESCC(=O)c1c(C)ccc(C=O)c1I
InChIInChI=1S/C10H9IO2/c1-6-3-4-8(5-12)10(11)9(6)7(2)13/h3-5H,1-2H3
InChIKeyQWQOKXIRFIVBTB-UHFFFAOYSA-N
XLogP2.61
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.08
LogP ≤ 52.61
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-4-methylbenzaldehyde
CID 171003597
3-acetyl-2-fluoro-4-methylbenzaldehyde
CID 171010106
2-acetyl-6-iodo-3-methylbenzaldehyde
CID 171015712
2-acetyl-4-chloro-3-iodobenzaldehyde
CID 171002089
1-(3-ethoxy-2-iodo-6-methylphenyl)ethanone
CID 171013372
5-acetyl-2-iodo-3-methylbenzaldehyde
CID 171015504
2-acetyl-6-chloro-3-methylbenzaldehyde
CID 171004106
3-acetyl-4-methoxy-2-methylbenzaldehyde
CID 171021510
2-acetyl-3,5-dimethylbenzaldehyde
CID 171014762
carbanide;1-(2,6-dimethylphenyl)ethanone;yttrium
CID 159397931
ethane;1-(2,3,6-trimethylphenyl)ethanone
CID 155747845
1-(2-fluoro-3,6-dimethylphenyl)ethanone
CID 84765074

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-2-iodo-4-methylbenzaldehyde?
The IUPAC name of 3-acetyl-2-iodo-4-methylbenzaldehyde (CID 171015402) is 3-acetyl-2-iodo-4-methylbenzaldehyde.
What is the SMILES notation for 3-acetyl-2-iodo-4-methylbenzaldehyde?
The canonical SMILES for 3-acetyl-2-iodo-4-methylbenzaldehyde is CC(=O)c1c(C)ccc(C=O)c1I.
What is the InChIKey of 3-acetyl-2-iodo-4-methylbenzaldehyde?
The InChIKey is QWQOKXIRFIVBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9IO2/c1-6-3-4-8(5-12)10(11)9(6)7(2)13/h3-5H,1-2H3.
What are the key properties of 3-acetyl-2-iodo-4-methylbenzaldehyde?
3-acetyl-2-iodo-4-methylbenzaldehyde has a molecular weight of 288.08 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-2-iodo-4-methylbenzaldehyde is sourced from PubChem (CID 171015402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).