2-iodo-3-(1-oxopropan-2-yl)benzaldehyde

C10H9IO2 — CID 134640100

IUPAC2-iodo-3-(1-oxopropan-2-yl)benzaldehyde
SMILESCC(C=O)c1cccc(C=O)c1I
InChIInChI=1S/C10H9IO2/c1-7(5-12)9-4-2-3-8(6-13)10(9)11/h2-7H,1H3
InChIKeyLCLRLSVEJRUHQI-UHFFFAOYSA-N
MW288.08 g/mol
LogP2.41
Rot. Bonds3

About 2-iodo-3-(1-oxopropan-2-yl)benzaldehyde

2-iodo-3-(1-oxopropan-2-yl)benzaldehyde (PubChem CID 134640100) has the molecular formula C10H9IO2 and a molecular weight of 288.08 g/mol. Its IUPAC name is 2-iodo-3-(1-oxopropan-2-yl)benzaldehyde.

Molecular Properties

Compound Name2-iodo-3-(1-oxopropan-2-yl)benzaldehyde
PubChem CID134640100
Molecular FormulaC10H9IO2
Molecular Weight288.08 g/mol
Exact Mass287.96
IUPAC Name2-iodo-3-(1-oxopropan-2-yl)benzaldehyde
SMILESCC(C=O)c1cccc(C=O)c1I
InChIInChI=1S/C10H9IO2/c1-7(5-12)9-4-2-3-8(6-13)10(9)11/h2-7H,1H3
InChIKeyLCLRLSVEJRUHQI-UHFFFAOYSA-N
XLogP2.41
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.08
LogP ≤ 52.41
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

2-(3-ethyl-2-iodophenyl)propanal
CID 134639687
2-[2,3-bis(sulfanyl)phenyl]propanal
CID 134639273
2-[2-(chloromethyl)-3-iodophenyl]propanal
CID 134639770
2-(2-ethyl-3-sulfanylphenyl)propanal
CID 134639691
2-(2,4-dimethylpentan-3-yl)benzaldehyde
CID 21290471
2-(3-fluoro-2-sulfanylphenyl)propanal
CID 134640182
4-bromo-2-(1-oxopropan-2-yl)benzaldehyde
CID 134640143
2-(2,4-dihydroxy-3-iodophenyl)propanal
CID 174531165
5-fluoro-2-(1-oxopropan-2-yl)benzaldehyde
CID 134639432
3-hydroxy-2-propan-2-ylbenzaldehyde
CID 22259582
2-anthracen-1-ylpropanal
CID 123532907
2-(2-chloro-3-ethylphenyl)propanal
CID 134639593

Frequently Asked Questions

What is the IUPAC name of 2-iodo-3-(1-oxopropan-2-yl)benzaldehyde?
The IUPAC name of 2-iodo-3-(1-oxopropan-2-yl)benzaldehyde (CID 134640100) is 2-iodo-3-(1-oxopropan-2-yl)benzaldehyde.
What is the SMILES notation for 2-iodo-3-(1-oxopropan-2-yl)benzaldehyde?
The canonical SMILES for 2-iodo-3-(1-oxopropan-2-yl)benzaldehyde is CC(C=O)c1cccc(C=O)c1I.
What is the InChIKey of 2-iodo-3-(1-oxopropan-2-yl)benzaldehyde?
The InChIKey is LCLRLSVEJRUHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9IO2/c1-7(5-12)9-4-2-3-8(6-13)10(9)11/h2-7H,1H3.
What are the key properties of 2-iodo-3-(1-oxopropan-2-yl)benzaldehyde?
2-iodo-3-(1-oxopropan-2-yl)benzaldehyde has a molecular weight of 288.08 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-3-(1-oxopropan-2-yl)benzaldehyde is sourced from PubChem (CID 134640100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).