3-(4-iodophenyl)butanal

C10H11IO — CID 101197273

IUPAC3-(4-iodophenyl)butanal
SMILESCC(CC=O)c1ccc(I)cc1
InChIInChI=1S/C10H11IO/c1-8(6-7-12)9-2-4-10(11)5-3-9/h2-5,7-8H,6H2,1H3
InChIKeyZWJIBNMLDGPNIR-UHFFFAOYSA-N
MW274.10 g/mol
LogP2.98
Rot. Bonds3

About 3-(4-iodophenyl)butanal

3-(4-iodophenyl)butanal (PubChem CID 101197273) has the molecular formula C10H11IO and a molecular weight of 274.10 g/mol. Its IUPAC name is 3-(4-iodophenyl)butanal.

Molecular Properties

Compound Name3-(4-iodophenyl)butanal
PubChem CID101197273
Molecular FormulaC10H11IO
Molecular Weight274.10 g/mol
Exact Mass273.99
IUPAC Name3-(4-iodophenyl)butanal
SMILESCC(CC=O)c1ccc(I)cc1
InChIInChI=1S/C10H11IO/c1-8(6-7-12)9-2-4-10(11)5-3-9/h2-5,7-8H,6H2,1H3
InChIKeyZWJIBNMLDGPNIR-UHFFFAOYSA-N
XLogP2.98
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.10
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(4-aminophenyl)butanal
CID 143206837
(3R)-3-phenylbutanal
CID 10877278
3-[4-(diethylamino)phenyl]butanal
CID 117313265
2-(4-iodophenyl)propan-1-ol
CID 118041609
3-[4-(2-methylprop-2-enyl)phenyl]butanal
CID 121334170
aniline;ethane;3-phenylbutanal
CID 172564179
3-[4-(pyrrolidin-1-ylmethyl)phenyl]butanal
CID 117334946
3-(3-amino-4-bromophenyl)butanal
CID 117107539
3-(3-chloro-4-hydroxyphenyl)butanal
CID 117288100
3-[4-(4-tert-butylcyclohexyl)phenyl]butanal
CID 117462152
3-(3-hydroxy-4-methylsulfanylphenyl)butanal
CID 117300684
3-pyridin-3-ylbutanal
CID 12727117

Frequently Asked Questions

What is the IUPAC name of 3-(4-iodophenyl)butanal?
The IUPAC name of 3-(4-iodophenyl)butanal (CID 101197273) is 3-(4-iodophenyl)butanal.
What is the SMILES notation for 3-(4-iodophenyl)butanal?
The canonical SMILES for 3-(4-iodophenyl)butanal is CC(CC=O)c1ccc(I)cc1.
What is the InChIKey of 3-(4-iodophenyl)butanal?
The InChIKey is ZWJIBNMLDGPNIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11IO/c1-8(6-7-12)9-2-4-10(11)5-3-9/h2-5,7-8H,6H2,1H3.
What are the key properties of 3-(4-iodophenyl)butanal?
3-(4-iodophenyl)butanal has a molecular weight of 274.10 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-iodophenyl)butanal is sourced from PubChem (CID 101197273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).