2,5-diethylbenzoyl iodide

C11H13IO — CID 139959906

IUPAC2,5-diethylbenzoyl iodide
SMILESCCc1ccc(CC)c(C(=O)I)c1
InChIInChI=1S/C11H13IO/c1-3-8-5-6-9(4-2)10(7-8)11(12)13/h5-7H,3-4H2,1-2H3
InChIKeyJJWCLMVHXYNKDQ-UHFFFAOYSA-N
MW288.13 g/mol
LogP3.39
Rot. Bonds3

About 2,5-diethylbenzoyl iodide

2,5-diethylbenzoyl iodide (PubChem CID 139959906) has the molecular formula C11H13IO and a molecular weight of 288.13 g/mol. Its IUPAC name is 2,5-diethylbenzoyl iodide.

Molecular Properties

Compound Name2,5-diethylbenzoyl iodide
PubChem CID139959906
Molecular FormulaC11H13IO
Molecular Weight288.13 g/mol
Exact Mass288.00
IUPAC Name2,5-diethylbenzoyl iodide
SMILESCCc1ccc(CC)c(C(=O)I)c1
InChIInChI=1S/C11H13IO/c1-3-8-5-6-9(4-2)10(7-8)11(12)13/h5-7H,3-4H2,1-2H3
InChIKeyJJWCLMVHXYNKDQ-UHFFFAOYSA-N
XLogP3.39
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.13
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2,5-diethylbenzoyl) 2,5-diethylbenzoate
CID 150438529
propyl 2,5-diethylbenzoate
CID 22448167
2-bromo-1-(2,5-diethylphenyl)butan-1-one
CID 63385919
2,4,6-triethylbenzoyl iodide
CID 139959913
1-(2,5-diethylphenyl)decan-1-one
CID 65448938
4-ethylbenzoyl iodide
CID 89147367
(2,5-diethylphenyl)-(2,2-dimethylcyclopropyl)methanone
CID 107000766
1-(2,5-diethylphenyl)-2-methylsulfonylpropan-1-one
CID 104518163
(2,5-diethylphenyl)-(4-methylsulfanylphenyl)methanone
CID 79215685
2-(2-aminoethyl)-5-ethylbenzoic acid
CID 83853045
1-[2-(2-aminoethyl)-5-ethylphenyl]ethanone
CID 143344931
5-ethyl-2-sulfanylbenzamide
CID 145411190

Frequently Asked Questions

What is the IUPAC name of 2,5-diethylbenzoyl iodide?
The IUPAC name of 2,5-diethylbenzoyl iodide (CID 139959906) is 2,5-diethylbenzoyl iodide.
What is the SMILES notation for 2,5-diethylbenzoyl iodide?
The canonical SMILES for 2,5-diethylbenzoyl iodide is CCc1ccc(CC)c(C(=O)I)c1.
What is the InChIKey of 2,5-diethylbenzoyl iodide?
The InChIKey is JJWCLMVHXYNKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13IO/c1-3-8-5-6-9(4-2)10(7-8)11(12)13/h5-7H,3-4H2,1-2H3.
What are the key properties of 2,5-diethylbenzoyl iodide?
2,5-diethylbenzoyl iodide has a molecular weight of 288.13 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diethylbenzoyl iodide is sourced from PubChem (CID 139959906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).