ethyl 2,6-dichloro-4-iodobenzoate

C9H7Cl2IO2 — CID 51341876

IUPACethyl 2,6-dichloro-4-iodobenzoate
SMILESCCOC(=O)c1c(Cl)cc(I)cc1Cl
InChIInChI=1S/C9H7Cl2IO2/c1-2-14-9(13)8-6(10)3-5(12)4-7(8)11/h3-4H,2H2,1H3
InChIKeyNIAAACFRPJTDDP-UHFFFAOYSA-N
MW344.96 g/mol
LogP3.77
Rot. Bonds2

About ethyl 2,6-dichloro-4-iodobenzoate

ethyl 2,6-dichloro-4-iodobenzoate (PubChem CID 51341876) has the molecular formula C9H7Cl2IO2 and a molecular weight of 344.96 g/mol. Its IUPAC name is ethyl 2,6-dichloro-4-iodobenzoate.

Molecular Properties

Compound Nameethyl 2,6-dichloro-4-iodobenzoate
PubChem CID51341876
Molecular FormulaC9H7Cl2IO2
Molecular Weight344.96 g/mol
Exact Mass343.89
IUPAC Nameethyl 2,6-dichloro-4-iodobenzoate
SMILESCCOC(=O)c1c(Cl)cc(I)cc1Cl
InChIInChI=1S/C9H7Cl2IO2/c1-2-14-9(13)8-6(10)3-5(12)4-7(8)11/h3-4H,2H2,1H3
InChIKeyNIAAACFRPJTDDP-UHFFFAOYSA-N
XLogP3.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.96
LogP ≤ 53.77
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 2,4,6-trichlorobenzoate
CID 91733956
ethyl 3-chloro-5-iodo-2-methylbenzoate
CID 107097679
3,5-dichloro-4-ethoxycarbonylbenzoic acid
CID 71062898
ethyl 4-iodo-2,6-dimethoxybenzoate
CID 22933011
ethyl 2-bromo-4,6-dichlorobenzoate
CID 165358373
diethyl 4,5-dichlorobenzene-1,2-dicarboxylate
CID 10517655
ethyl 3-chloro-2,5,6-trifluorobenzoate
CID 134644179
ethyl 2-(bromomethyl)-4,6-dichlorobenzoate
CID 171013140
ethyl 3-iodo-5-methylbenzoate
CID 79018034
ethyl 3,6-dichloro-2-hydroxybenzoate
CID 130788208
ethyl 2,6-dibromo-4-chlorobenzoate
CID 171033804
ethyl 4-fluoro-2,6-diiodobenzoate
CID 131074372

Frequently Asked Questions

What is the IUPAC name of ethyl 2,6-dichloro-4-iodobenzoate?
The IUPAC name of ethyl 2,6-dichloro-4-iodobenzoate (CID 51341876) is ethyl 2,6-dichloro-4-iodobenzoate.
What is the SMILES notation for ethyl 2,6-dichloro-4-iodobenzoate?
The canonical SMILES for ethyl 2,6-dichloro-4-iodobenzoate is CCOC(=O)c1c(Cl)cc(I)cc1Cl.
What is the InChIKey of ethyl 2,6-dichloro-4-iodobenzoate?
The InChIKey is NIAAACFRPJTDDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl2IO2/c1-2-14-9(13)8-6(10)3-5(12)4-7(8)11/h3-4H,2H2,1H3.
What are the key properties of ethyl 2,6-dichloro-4-iodobenzoate?
ethyl 2,6-dichloro-4-iodobenzoate has a molecular weight of 344.96 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,6-dichloro-4-iodobenzoate is sourced from PubChem (CID 51341876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).