ethyl 1-ethyl-4-iodopyrrole-2-carboxylate

C9H12INO2 — CID 68698718

IUPACethyl 1-ethyl-4-iodopyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(I)cn1CC
InChIInChI=1S/C9H12INO2/c1-3-11-6-7(10)5-8(11)9(12)13-4-2/h5-6H,3-4H2,1-2H3
InChIKeyGFAOZVLVQWBMDM-UHFFFAOYSA-N
MW293.10 g/mol
LogP2.29
Rot. Bonds3

About ethyl 1-ethyl-4-iodopyrrole-2-carboxylate

ethyl 1-ethyl-4-iodopyrrole-2-carboxylate (PubChem CID 68698718) has the molecular formula C9H12INO2 and a molecular weight of 293.10 g/mol. Its IUPAC name is ethyl 1-ethyl-4-iodopyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethyl-4-iodopyrrole-2-carboxylate
PubChem CID68698718
Molecular FormulaC9H12INO2
Molecular Weight293.10 g/mol
Exact Mass292.99
IUPAC Nameethyl 1-ethyl-4-iodopyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(I)cn1CC
InChIInChI=1S/C9H12INO2/c1-3-11-6-7(10)5-8(11)9(12)13-4-2/h5-6H,3-4H2,1-2H3
InChIKeyGFAOZVLVQWBMDM-UHFFFAOYSA-N
XLogP2.29
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.10
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-ethyl-4-iodopyrrole-2-carboxylate?
The IUPAC name of ethyl 1-ethyl-4-iodopyrrole-2-carboxylate (CID 68698718) is ethyl 1-ethyl-4-iodopyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-ethyl-4-iodopyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-ethyl-4-iodopyrrole-2-carboxylate is CCOC(=O)c1cc(I)cn1CC.
What is the InChIKey of ethyl 1-ethyl-4-iodopyrrole-2-carboxylate?
The InChIKey is GFAOZVLVQWBMDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12INO2/c1-3-11-6-7(10)5-8(11)9(12)13-4-2/h5-6H,3-4H2,1-2H3.
What are the key properties of ethyl 1-ethyl-4-iodopyrrole-2-carboxylate?
ethyl 1-ethyl-4-iodopyrrole-2-carboxylate has a molecular weight of 293.10 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-ethyl-4-iodopyrrole-2-carboxylate is sourced from PubChem (CID 68698718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).