2,6-dimethylbenzoyl iodide

C9H9IO — CID 87941795

IUPAC2,6-dimethylbenzoyl iodide
SMILESCc1cccc(C)c1C(=O)I
InChIInChI=1S/C9H9IO/c1-6-4-3-5-7(2)8(6)9(10)11/h3-5H,1-2H3
InChIKeyVPYAOGLKDOOORS-UHFFFAOYSA-N
MW260.07 g/mol
LogP2.88
Rot. Bonds1

About 2,6-dimethylbenzoyl iodide

2,6-dimethylbenzoyl iodide (PubChem CID 87941795) has the molecular formula C9H9IO and a molecular weight of 260.07 g/mol. Its IUPAC name is 2,6-dimethylbenzoyl iodide.

Molecular Properties

Compound Name2,6-dimethylbenzoyl iodide
PubChem CID87941795
Molecular FormulaC9H9IO
Molecular Weight260.07 g/mol
Exact Mass259.97
IUPAC Name2,6-dimethylbenzoyl iodide
SMILESCc1cccc(C)c1C(=O)I
InChIInChI=1S/C9H9IO/c1-6-4-3-5-7(2)8(6)9(10)11/h3-5H,1-2H3
InChIKeyVPYAOGLKDOOORS-UHFFFAOYSA-N
XLogP2.88
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.07
LogP ≤ 52.88
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

2,6-dimethylbenzoyl fluoride
CID 23235034
2,6-dimethylbenzenecarbothioic S-acid
CID 91881639
2,3-dimethylbenzoyl iodide
CID 87941796
carbanide;1-(2,6-dimethylphenyl)ethanone;yttrium
CID 159397931
2-iodo-6-methylbenzenecarbothioic S-acid
CID 91881633
(2-chloro-6-methylphenyl)-phosphanylmethanone
CID 159149491
2-iodo-6-methyl-N-propan-2-ylbenzamide
CID 162534014
2-bromo-1-(2,6-dimethylphenyl)ethanone
CID 14972767
2-fluoro-6-methylbenzoic acid
CID 13478132
ethyl 2,6-dimethylbenzoate
CID 520807
S-(2,6-dimethylphenyl) ethanethioate
CID 14148890
[3-(2,6-dimethylbenzoyl)oxy-2-bicyclo[2.2.2]octanyl] 2,6-dimethylbenzoate
CID 170939218

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethylbenzoyl iodide?
The IUPAC name of 2,6-dimethylbenzoyl iodide (CID 87941795) is 2,6-dimethylbenzoyl iodide.
What is the SMILES notation for 2,6-dimethylbenzoyl iodide?
The canonical SMILES for 2,6-dimethylbenzoyl iodide is Cc1cccc(C)c1C(=O)I.
What is the InChIKey of 2,6-dimethylbenzoyl iodide?
The InChIKey is VPYAOGLKDOOORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9IO/c1-6-4-3-5-7(2)8(6)9(10)11/h3-5H,1-2H3.
What are the key properties of 2,6-dimethylbenzoyl iodide?
2,6-dimethylbenzoyl iodide has a molecular weight of 260.07 g/mol, XLogP of 2.88, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethylbenzoyl iodide is sourced from PubChem (CID 87941795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).