ethyl 4-(dichloro-λ3-iodanyl)benzoate

C9H9Cl2IO2 — CID 146169313

IUPACethyl 4-(dichloro-λ3-iodanyl)benzoate
SMILESCCOC(=O)c1ccc(I(Cl)Cl)cc1
InChIInChI=1S/C9H9Cl2IO2/c1-2-14-9(13)7-3-5-8(6-4-7)12(10)11/h3-6H,2H2,1H3
InChIKeyIYBOUVIAMHRIGP-UHFFFAOYSA-N
MW346.98 g/mol
LogP3.85
Rot. Bonds3

About ethyl 4-(dichloro-λ3-iodanyl)benzoate

ethyl 4-(dichloro-λ3-iodanyl)benzoate (PubChem CID 146169313) has the molecular formula C9H9Cl2IO2 and a molecular weight of 346.98 g/mol. Its IUPAC name is ethyl 4-(dichloro-λ3-iodanyl)benzoate.

Molecular Properties

Compound Nameethyl 4-(dichloro-λ3-iodanyl)benzoate
PubChem CID146169313
Molecular FormulaC9H9Cl2IO2
Molecular Weight346.98 g/mol
Exact Mass345.90
IUPAC Nameethyl 4-(dichloro-λ3-iodanyl)benzoate
SMILESCCOC(=O)c1ccc(I(Cl)Cl)cc1
InChIInChI=1S/C9H9Cl2IO2/c1-2-14-9(13)7-3-5-8(6-4-7)12(10)11/h3-6H,2H2,1H3
InChIKeyIYBOUVIAMHRIGP-UHFFFAOYSA-N
XLogP3.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.98
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
ethyl 4-aminobenzoate
CID 2337
(4-ethoxycarbonylphenyl)-λ2-stannane
CID 173440121
ethyl 4-(2,2-dichloroacetyl)benzoate
CID 146010317
ethyl 4-[(4-methylphenyl)methyl]benzoate
CID 53487512
ethyl 4-hydroxybenzoate;bis(4-hydroxybenzoic acid)
CID 162068565
butane;ethyl 4-aminobenzoate
CID 67389405
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
chloroethane;ethyl benzoate
CID 91175503
ethyl benzoate;toluene
CID 23150750

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(dichloro-λ3-iodanyl)benzoate?
The IUPAC name of ethyl 4-(dichloro-λ3-iodanyl)benzoate (CID 146169313) is ethyl 4-(dichloro-λ3-iodanyl)benzoate.
What is the SMILES notation for ethyl 4-(dichloro-λ3-iodanyl)benzoate?
The canonical SMILES for ethyl 4-(dichloro-λ3-iodanyl)benzoate is CCOC(=O)c1ccc(I(Cl)Cl)cc1.
What is the InChIKey of ethyl 4-(dichloro-λ3-iodanyl)benzoate?
The InChIKey is IYBOUVIAMHRIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl2IO2/c1-2-14-9(13)7-3-5-8(6-4-7)12(10)11/h3-6H,2H2,1H3.
What are the key properties of ethyl 4-(dichloro-λ3-iodanyl)benzoate?
ethyl 4-(dichloro-λ3-iodanyl)benzoate has a molecular weight of 346.98 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(dichloro-λ3-iodanyl)benzoate is sourced from PubChem (CID 146169313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).