ethyl 2-iodobenzoate

C9H9IO2 — CID 2829347

IUPACethyl 2-iodobenzoate
SMILESCCOC(=O)c1ccccc1I
InChIInChI=1S/C9H9IO2/c1-2-12-9(11)7-5-3-4-6-8(7)10/h3-6H,2H2,1H3
InChIKeyQOUFDDUDXYJWHV-UHFFFAOYSA-N
MW276.07 g/mol
LogP2.47
Rot. Bonds2

About ethyl 2-iodobenzoate

ethyl 2-iodobenzoate (PubChem CID 2829347) has the molecular formula C9H9IO2 and a molecular weight of 276.07 g/mol. Its IUPAC name is ethyl 2-iodobenzoate.

Molecular Properties

Compound Nameethyl 2-iodobenzoate
PubChem CID2829347
Molecular FormulaC9H9IO2
Molecular Weight276.07 g/mol
Exact Mass275.96
IUPAC Nameethyl 2-iodobenzoate
SMILESCCOC(=O)c1ccccc1I
InChIInChI=1S/C9H9IO2/c1-2-12-9(11)7-5-3-4-6-8(7)10/h3-6H,2H2,1H3
InChIKeyQOUFDDUDXYJWHV-UHFFFAOYSA-N
XLogP2.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.07
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-iodobenzoate?
The IUPAC name of ethyl 2-iodobenzoate (CID 2829347) is ethyl 2-iodobenzoate.
What is the SMILES notation for ethyl 2-iodobenzoate?
The canonical SMILES for ethyl 2-iodobenzoate is CCOC(=O)c1ccccc1I.
What is the InChIKey of ethyl 2-iodobenzoate?
The InChIKey is QOUFDDUDXYJWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9IO2/c1-2-12-9(11)7-5-3-4-6-8(7)10/h3-6H,2H2,1H3.
What are the key properties of ethyl 2-iodobenzoate?
ethyl 2-iodobenzoate has a molecular weight of 276.07 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-iodobenzoate is sourced from PubChem (CID 2829347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).