ethyl 2-bromo-3-(3-fluorophenyl)pyrrole-1-carboxylate

C13H11BrFNO2 — CID 66584724

IUPACethyl 2-bromo-3-(3-fluorophenyl)pyrrole-1-carboxylate
SMILESCCOC(=O)n1ccc(-c2cccc(F)c2)c1Br
InChIInChI=1S/C13H11BrFNO2/c1-2-18-13(17)16-7-6-11(12(16)14)9-4-3-5-10(15)8-9/h3-8H,2H2,1H3
InChIKeyZTYUZJGZDTWPLW-UHFFFAOYSA-N
MW312.14 g/mol
LogP4.06
Rot. Bonds2

About ethyl 2-bromo-3-(3-fluorophenyl)pyrrole-1-carboxylate

ethyl 2-bromo-3-(3-fluorophenyl)pyrrole-1-carboxylate (PubChem CID 66584724) has the molecular formula C13H11BrFNO2 and a molecular weight of 312.14 g/mol. Its IUPAC name is ethyl 2-bromo-3-(3-fluorophenyl)pyrrole-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-bromo-3-(3-fluorophenyl)pyrrole-1-carboxylate
PubChem CID66584724
Molecular FormulaC13H11BrFNO2
Molecular Weight312.14 g/mol
Exact Mass311.00
IUPAC Nameethyl 2-bromo-3-(3-fluorophenyl)pyrrole-1-carboxylate
SMILESCCOC(=O)n1ccc(-c2cccc(F)c2)c1Br
InChIInChI=1S/C13H11BrFNO2/c1-2-18-13(17)16-7-6-11(12(16)14)9-4-3-5-10(15)8-9/h3-8H,2H2,1H3
InChIKeyZTYUZJGZDTWPLW-UHFFFAOYSA-N
XLogP4.06
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.14
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-3-(3-fluorophenyl)pyrrole-1-carboxylate?
The IUPAC name of ethyl 2-bromo-3-(3-fluorophenyl)pyrrole-1-carboxylate (CID 66584724) is ethyl 2-bromo-3-(3-fluorophenyl)pyrrole-1-carboxylate.
What is the SMILES notation for ethyl 2-bromo-3-(3-fluorophenyl)pyrrole-1-carboxylate?
The canonical SMILES for ethyl 2-bromo-3-(3-fluorophenyl)pyrrole-1-carboxylate is CCOC(=O)n1ccc(-c2cccc(F)c2)c1Br.
What is the InChIKey of ethyl 2-bromo-3-(3-fluorophenyl)pyrrole-1-carboxylate?
The InChIKey is ZTYUZJGZDTWPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFNO2/c1-2-18-13(17)16-7-6-11(12(16)14)9-4-3-5-10(15)8-9/h3-8H,2H2,1H3.
What are the key properties of ethyl 2-bromo-3-(3-fluorophenyl)pyrrole-1-carboxylate?
ethyl 2-bromo-3-(3-fluorophenyl)pyrrole-1-carboxylate has a molecular weight of 312.14 g/mol, XLogP of 4.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-3-(3-fluorophenyl)pyrrole-1-carboxylate is sourced from PubChem (CID 66584724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).