ethyl 3,5-dichloro-2-iodobenzoate

C9H7Cl2IO2 — CID 75361260

IUPACethyl 3,5-dichloro-2-iodobenzoate
SMILESCCOC(=O)c1cc(Cl)cc(Cl)c1I
InChIInChI=1S/C9H7Cl2IO2/c1-2-14-9(13)6-3-5(10)4-7(11)8(6)12/h3-4H,2H2,1H3
InChIKeyMFQGEKJJKUWWHN-UHFFFAOYSA-N
MW344.96 g/mol
LogP3.77
Rot. Bonds2

About ethyl 3,5-dichloro-2-iodobenzoate

ethyl 3,5-dichloro-2-iodobenzoate (PubChem CID 75361260) has the molecular formula C9H7Cl2IO2 and a molecular weight of 344.96 g/mol. Its IUPAC name is ethyl 3,5-dichloro-2-iodobenzoate.

Molecular Properties

Compound Nameethyl 3,5-dichloro-2-iodobenzoate
PubChem CID75361260
Molecular FormulaC9H7Cl2IO2
Molecular Weight344.96 g/mol
Exact Mass343.89
IUPAC Nameethyl 3,5-dichloro-2-iodobenzoate
SMILESCCOC(=O)c1cc(Cl)cc(Cl)c1I
InChIInChI=1S/C9H7Cl2IO2/c1-2-14-9(13)6-3-5(10)4-7(11)8(6)12/h3-4H,2H2,1H3
InChIKeyMFQGEKJJKUWWHN-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': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

ethyl 3,5-dichloro-2-methylbenzoate
CID 82883321
ethyl 2-amino-3,5-dichlorobenzoate
CID 15087809
3,5-dichloro-N-ethoxy-2-iodobenzamide
CID 60700722
ethyl 2,4,6-trichlorobenzoate
CID 91733956
ethyl 3-chloro-5-iodo-2-methylbenzoate
CID 107097679
diethyl 4,5-dichlorobenzene-1,2-dicarboxylate
CID 10517655
1-(3,5-dichloro-2-iodophenyl)ethanone
CID 171006627
diethyl 4-chlorobenzene-1,2-dicarboxylate
CID 14910056
ethyl 2-chloro-4,5-dimethylbenzoate
CID 82550536
3,5-dichloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-iodobenzamide
CID 107866638
ethyl 2-chloro-4,5-dihydroxybenzoate
CID 54196354
ethyl 2,6-dichloro-4-iodobenzoate
CID 51341876

Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-dichloro-2-iodobenzoate?
The IUPAC name of ethyl 3,5-dichloro-2-iodobenzoate (CID 75361260) is ethyl 3,5-dichloro-2-iodobenzoate.
What is the SMILES notation for ethyl 3,5-dichloro-2-iodobenzoate?
The canonical SMILES for ethyl 3,5-dichloro-2-iodobenzoate is CCOC(=O)c1cc(Cl)cc(Cl)c1I.
What is the InChIKey of ethyl 3,5-dichloro-2-iodobenzoate?
The InChIKey is MFQGEKJJKUWWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl2IO2/c1-2-14-9(13)6-3-5(10)4-7(11)8(6)12/h3-4H,2H2,1H3.
What are the key properties of ethyl 3,5-dichloro-2-iodobenzoate?
ethyl 3,5-dichloro-2-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 3,5-dichloro-2-iodobenzoate is sourced from PubChem (CID 75361260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).