ethyl 5-(2,3-difluorophenyl)-1H-pyrrole-3-carboxylate

C13H11F2NO2 — CID 90962036

IUPACethyl 5-(2,3-difluorophenyl)-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c[nH]c(-c2cccc(F)c2F)c1
InChIInChI=1S/C13H11F2NO2/c1-2-18-13(17)8-6-11(16-7-8)9-4-3-5-10(14)12(9)15/h3-7,16H,2H2,1H3
InChIKeyOTRQQHIODOBWQV-UHFFFAOYSA-N
MW251.23 g/mol
LogP3.14
Rot. Bonds3

About ethyl 5-(2,3-difluorophenyl)-1H-pyrrole-3-carboxylate

ethyl 5-(2,3-difluorophenyl)-1H-pyrrole-3-carboxylate (PubChem CID 90962036) has the molecular formula C13H11F2NO2 and a molecular weight of 251.23 g/mol. Its IUPAC name is ethyl 5-(2,3-difluorophenyl)-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2,3-difluorophenyl)-1H-pyrrole-3-carboxylate
PubChem CID90962036
Molecular FormulaC13H11F2NO2
Molecular Weight251.23 g/mol
Exact Mass251.08
IUPAC Nameethyl 5-(2,3-difluorophenyl)-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c[nH]c(-c2cccc(F)c2F)c1
InChIInChI=1S/C13H11F2NO2/c1-2-18-13(17)8-6-11(16-7-8)9-4-3-5-10(14)12(9)15/h3-7,16H,2H2,1H3
InChIKeyOTRQQHIODOBWQV-UHFFFAOYSA-N
XLogP3.14
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.23
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2,3-difluorophenyl)-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-(2,3-difluorophenyl)-1H-pyrrole-3-carboxylate (CID 90962036) is ethyl 5-(2,3-difluorophenyl)-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-(2,3-difluorophenyl)-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-(2,3-difluorophenyl)-1H-pyrrole-3-carboxylate is CCOC(=O)c1c[nH]c(-c2cccc(F)c2F)c1.
What is the InChIKey of ethyl 5-(2,3-difluorophenyl)-1H-pyrrole-3-carboxylate?
The InChIKey is OTRQQHIODOBWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2NO2/c1-2-18-13(17)8-6-11(16-7-8)9-4-3-5-10(14)12(9)15/h3-7,16H,2H2,1H3.
What are the key properties of ethyl 5-(2,3-difluorophenyl)-1H-pyrrole-3-carboxylate?
ethyl 5-(2,3-difluorophenyl)-1H-pyrrole-3-carboxylate has a molecular weight of 251.23 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2,3-difluorophenyl)-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 90962036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).