ethyl 3-fluoro-4-iodo-1H-pyrrole-2-carboxylate

C7H7FINO2 — CID 155367743

IUPACethyl 3-fluoro-4-iodo-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]cc(I)c1F
InChIInChI=1S/C7H7FINO2/c1-2-12-7(11)6-5(8)4(9)3-10-6/h3,10H,2H2,1H3
InChIKeyHVZFNCGXOUPUHX-UHFFFAOYSA-N
MW283.04 g/mol
LogP1.94
Rot. Bonds2

About ethyl 3-fluoro-4-iodo-1H-pyrrole-2-carboxylate

ethyl 3-fluoro-4-iodo-1H-pyrrole-2-carboxylate (PubChem CID 155367743) has the molecular formula C7H7FINO2 and a molecular weight of 283.04 g/mol. Its IUPAC name is ethyl 3-fluoro-4-iodo-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-fluoro-4-iodo-1H-pyrrole-2-carboxylate
PubChem CID155367743
Molecular FormulaC7H7FINO2
Molecular Weight283.04 g/mol
Exact Mass282.95
IUPAC Nameethyl 3-fluoro-4-iodo-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]cc(I)c1F
InChIInChI=1S/C7H7FINO2/c1-2-12-7(11)6-5(8)4(9)3-10-6/h3,10H,2H2,1H3
InChIKeyHVZFNCGXOUPUHX-UHFFFAOYSA-N
XLogP1.94
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.04
LogP ≤ 51.94
H-Bond Donors ≤ 51
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 3-fluoro-4-iodo-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-fluoro-4-iodo-1H-pyrrole-2-carboxylate (CID 155367743) is ethyl 3-fluoro-4-iodo-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-fluoro-4-iodo-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-fluoro-4-iodo-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]cc(I)c1F.
What is the InChIKey of ethyl 3-fluoro-4-iodo-1H-pyrrole-2-carboxylate?
The InChIKey is HVZFNCGXOUPUHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7FINO2/c1-2-12-7(11)6-5(8)4(9)3-10-6/h3,10H,2H2,1H3.
What are the key properties of ethyl 3-fluoro-4-iodo-1H-pyrrole-2-carboxylate?
ethyl 3-fluoro-4-iodo-1H-pyrrole-2-carboxylate has a molecular weight of 283.04 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-fluoro-4-iodo-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 155367743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).