1,1,2-triiodoethyl benzoate

C9H7I3O2 — CID 175454929

IUPAC1,1,2-triiodoethyl benzoate
SMILESO=C(OC(I)(I)CI)c1ccccc1
InChIInChI=1S/C9H7I3O2/c10-6-9(11,12)14-8(13)7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyLTGJEWFGXWAISC-UHFFFAOYSA-N
MW527.87 g/mol
LogP3.80
Rot. Bonds3

About 1,1,2-triiodoethyl benzoate

1,1,2-triiodoethyl benzoate (PubChem CID 175454929) has the molecular formula C9H7I3O2 and a molecular weight of 527.87 g/mol. Its IUPAC name is 1,1,2-triiodoethyl benzoate.

Molecular Properties

Compound Name1,1,2-triiodoethyl benzoate
PubChem CID175454929
Molecular FormulaC9H7I3O2
Molecular Weight527.87 g/mol
Exact Mass527.76
IUPAC Name1,1,2-triiodoethyl benzoate
SMILESO=C(OC(I)(I)CI)c1ccccc1
InChIInChI=1S/C9H7I3O2/c10-6-9(11,12)14-8(13)7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyLTGJEWFGXWAISC-UHFFFAOYSA-N
XLogP3.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.87
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,1,2-triiodoethyl benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 162139404
CID 162139404
triphenoxymethyl benzoate
CID 66798550
2-methylpentan-2-yl benzoate;hydrate
CID 162320835
benzoyl benzenecarboperoxoate;hydron
CID 20524010
argon;benzoyl benzenecarboperoxoate
CID 161437596
CID 19766641
CID 19766641
trisodium;2-benzoyloxypropane-1,2,3-tricarboxylate
CID 66980012
(2-benzoyloxy-2,3,3-trimethylbutyl) benzoate
CID 23126013
benzoyloxyphosphinous acid
CID 175318524
2,2,2-trihydroxyethyl benzoate
CID 150026963
(3-benzoyloxy-3,4-dimethylhexan-2-yl) benzoate
CID 23126004
[(2-ethylphenyl)-dihydroxymethyl] benzoate
CID 54176841

Frequently Asked Questions

What is the IUPAC name of 1,1,2-triiodoethyl benzoate?
The IUPAC name of 1,1,2-triiodoethyl benzoate (CID 175454929) is 1,1,2-triiodoethyl benzoate.
What is the SMILES notation for 1,1,2-triiodoethyl benzoate?
The canonical SMILES for 1,1,2-triiodoethyl benzoate is O=C(OC(I)(I)CI)c1ccccc1.
What is the InChIKey of 1,1,2-triiodoethyl benzoate?
The InChIKey is LTGJEWFGXWAISC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7I3O2/c10-6-9(11,12)14-8(13)7-4-2-1-3-5-7/h1-5H,6H2.
What are the key properties of 1,1,2-triiodoethyl benzoate?
1,1,2-triiodoethyl benzoate has a molecular weight of 527.87 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-triiodoethyl benzoate is sourced from PubChem (CID 175454929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).