2-iodo-3,6-dimethylbenzoyl chloride

C9H8ClIO — CID 171002077

IUPAC2-iodo-3,6-dimethylbenzoyl chloride
SMILESCc1ccc(C)c(C(=O)Cl)c1I
InChIInChI=1S/C9H8ClIO/c1-5-3-4-6(2)8(11)7(5)9(10)12/h3-4H,1-2H3
InChIKeyHEVYWKDSRHLHRX-UHFFFAOYSA-N
MW294.52 g/mol
LogP3.29
Rot. Bonds1

About 2-iodo-3,6-dimethylbenzoyl chloride

2-iodo-3,6-dimethylbenzoyl chloride (PubChem CID 171002077) has the molecular formula C9H8ClIO and a molecular weight of 294.52 g/mol. Its IUPAC name is 2-iodo-3,6-dimethylbenzoyl chloride.

Molecular Properties

Compound Name2-iodo-3,6-dimethylbenzoyl chloride
PubChem CID171002077
Molecular FormulaC9H8ClIO
Molecular Weight294.52 g/mol
Exact Mass293.93
IUPAC Name2-iodo-3,6-dimethylbenzoyl chloride
SMILESCc1ccc(C)c(C(=O)Cl)c1I
InChIInChI=1S/C9H8ClIO/c1-5-3-4-6(2)8(11)7(5)9(10)12/h3-4H,1-2H3
InChIKeyHEVYWKDSRHLHRX-UHFFFAOYSA-N
XLogP3.29
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.52
LogP ≤ 53.29
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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Frequently Asked Questions

What is the IUPAC name of 2-iodo-3,6-dimethylbenzoyl chloride?
The IUPAC name of 2-iodo-3,6-dimethylbenzoyl chloride (CID 171002077) is 2-iodo-3,6-dimethylbenzoyl chloride.
What is the SMILES notation for 2-iodo-3,6-dimethylbenzoyl chloride?
The canonical SMILES for 2-iodo-3,6-dimethylbenzoyl chloride is Cc1ccc(C)c(C(=O)Cl)c1I.
What is the InChIKey of 2-iodo-3,6-dimethylbenzoyl chloride?
The InChIKey is HEVYWKDSRHLHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClIO/c1-5-3-4-6(2)8(11)7(5)9(10)12/h3-4H,1-2H3.
What are the key properties of 2-iodo-3,6-dimethylbenzoyl chloride?
2-iodo-3,6-dimethylbenzoyl chloride has a molecular weight of 294.52 g/mol, XLogP of 3.29, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-3,6-dimethylbenzoyl chloride is sourced from PubChem (CID 171002077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).