ethyl benzoate;iodozinc(1+)

C9H9IO2Zn — CID 5107659

IUPACethyl benzoate;iodozinc(1+)
SMILESCCOC(=O)c1cc[c-]cc1.[Zn+]I
InChIInChI=1S/C9H9O2.HI.Zn/c1-2-11-9(10)8-6-4-3-5-7-8;;/h4-7H,2H2,1H3;1H;/q-1;;+2/p-1
InChIKeyDVAYVJGYZRYJEV-UHFFFAOYSA-M
MW341.46 g/mol
LogP2.55
Rot. Bonds2

About ethyl benzoate;iodozinc(1+)

ethyl benzoate;iodozinc(1+) (PubChem CID 5107659) has the molecular formula C9H9IO2Zn and a molecular weight of 341.46 g/mol. Its IUPAC name is ethyl benzoate;iodozinc(1+).

Molecular Properties

Compound Nameethyl benzoate;iodozinc(1+)
PubChem CID5107659
Molecular FormulaC9H9IO2Zn
Molecular Weight341.46 g/mol
Exact Mass339.89
IUPAC Nameethyl benzoate;iodozinc(1+)
SMILESCCOC(=O)c1cc[c-]cc1.[Zn+]I
InChIInChI=1S/C9H9O2.HI.Zn/c1-2-11-9(10)8-6-4-3-5-7-8;;/h4-7H,2H2,1H3;1H;/q-1;;+2/p-1
InChIKeyDVAYVJGYZRYJEV-UHFFFAOYSA-M
XLogP2.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethyl benzoate;iodozinc(1+) with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl benzoate;iodozinc(1+)?
The IUPAC name of ethyl benzoate;iodozinc(1+) (CID 5107659) is ethyl benzoate;iodozinc(1+).
What is the SMILES notation for ethyl benzoate;iodozinc(1+)?
The canonical SMILES for ethyl benzoate;iodozinc(1+) is CCOC(=O)c1cc[c-]cc1.[Zn+]I.
What is the InChIKey of ethyl benzoate;iodozinc(1+)?
The InChIKey is DVAYVJGYZRYJEV-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H9O2.HI.Zn/c1-2-11-9(10)8-6-4-3-5-7-8;;/h4-7H,2H2,1H3;1H;/q-1;;+2/p-1.
What are the key properties of ethyl benzoate;iodozinc(1+)?
ethyl benzoate;iodozinc(1+) has a molecular weight of 341.46 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl benzoate;iodozinc(1+) is sourced from PubChem (CID 5107659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).