4-ethylbenzoyl iodide

C9H9IO — CID 89147367

IUPAC4-ethylbenzoyl iodide
SMILESCCc1ccc(C(=O)I)cc1
InChIInChI=1S/C9H9IO/c1-2-7-3-5-8(6-4-7)9(10)11/h3-6H,2H2,1H3
InChIKeyQQGGVDKBHVROQA-UHFFFAOYSA-N
MW260.07 g/mol
LogP2.82
Rot. Bonds2

About 4-ethylbenzoyl iodide

4-ethylbenzoyl iodide (PubChem CID 89147367) has the molecular formula C9H9IO and a molecular weight of 260.07 g/mol. Its IUPAC name is 4-ethylbenzoyl iodide.

Molecular Properties

Compound Name4-ethylbenzoyl iodide
PubChem CID89147367
Molecular FormulaC9H9IO
Molecular Weight260.07 g/mol
Exact Mass259.97
IUPAC Name4-ethylbenzoyl iodide
SMILESCCc1ccc(C(=O)I)cc1
InChIInChI=1S/C9H9IO/c1-2-7-3-5-8(6-4-7)9(10)11/h3-6H,2H2,1H3
InChIKeyQQGGVDKBHVROQA-UHFFFAOYSA-N
XLogP2.82
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.07
LogP ≤ 52.82
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'}

Analyze 4-ethylbenzoyl iodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

barium(2+);bis(4-ethylbenzoate)
CID 101299929
potassium 4-ethylbenzoate
CID 23708087
4-ethylbenzoic acid;formaldehyde
CID 155718391
1-(4-ethylphenyl)ethanone;formaldehyde
CID 143666715
1-[4-[4-(4-ethylphenyl)phenyl]phenyl]ethanone
CID 24807530
2-amino-1-(4-ethylphenyl)ethanone
CID 19427259
(4-ethylphenyl)-phenylmethanone;uranium
CID 163515743
(3,5-dichlorophenyl)-(4-ethylphenyl)methanone
CID 24723207
4-ethylphenol;4-hydroxybenzoic acid
CID 158740772
S-fluoro 4-ethylbenzenecarbothioate
CID 143241500
2,2,2-trichloro-1-(4-ethylphenyl)ethanone
CID 11054111
ethane;4-ethyl-N-hydroxybenzamide
CID 142831550

Frequently Asked Questions

What is the IUPAC name of 4-ethylbenzoyl iodide?
The IUPAC name of 4-ethylbenzoyl iodide (CID 89147367) is 4-ethylbenzoyl iodide.
What is the SMILES notation for 4-ethylbenzoyl iodide?
The canonical SMILES for 4-ethylbenzoyl iodide is CCc1ccc(C(=O)I)cc1.
What is the InChIKey of 4-ethylbenzoyl iodide?
The InChIKey is QQGGVDKBHVROQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9IO/c1-2-7-3-5-8(6-4-7)9(10)11/h3-6H,2H2,1H3.
What are the key properties of 4-ethylbenzoyl iodide?
4-ethylbenzoyl iodide has a molecular weight of 260.07 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylbenzoyl iodide is sourced from PubChem (CID 89147367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).