[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2,6-difluorobenzoate

C13H9F2NO3 — CID 2464660

IUPAC[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2,6-difluorobenzoate
SMILESO=C(COC(=O)c1c(F)cccc1F)c1ccc[nH]1
InChIInChI=1S/C13H9F2NO3/c14-8-3-1-4-9(15)12(8)13(18)19-7-11(17)10-5-2-6-16-10/h1-6,16H,7H2
InChIKeyKMZMSABQJYKKBU-UHFFFAOYSA-N
MW265.21 g/mol
LogP2.33
Rot. Bonds4

About [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2,6-difluorobenzoate

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2,6-difluorobenzoate (PubChem CID 2464660) has the molecular formula C13H9F2NO3 and a molecular weight of 265.21 g/mol. Its IUPAC name is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2,6-difluorobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2,6-difluorobenzoate
PubChem CID2464660
Molecular FormulaC13H9F2NO3
Molecular Weight265.21 g/mol
Exact Mass265.06
IUPAC Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2,6-difluorobenzoate
SMILESO=C(COC(=O)c1c(F)cccc1F)c1ccc[nH]1
InChIInChI=1S/C13H9F2NO3/c14-8-3-1-4-9(15)12(8)13(18)19-7-11(17)10-5-2-6-16-10/h1-6,16H,7H2
InChIKeyKMZMSABQJYKKBU-UHFFFAOYSA-N
XLogP2.33
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.21
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2,6-difluorobenzoate?
The IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2,6-difluorobenzoate (CID 2464660) is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2,6-difluorobenzoate.
What is the SMILES notation for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2,6-difluorobenzoate?
The canonical SMILES for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2,6-difluorobenzoate is O=C(COC(=O)c1c(F)cccc1F)c1ccc[nH]1.
What is the InChIKey of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2,6-difluorobenzoate?
The InChIKey is KMZMSABQJYKKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F2NO3/c14-8-3-1-4-9(15)12(8)13(18)19-7-11(17)10-5-2-6-16-10/h1-6,16H,7H2.
What are the key properties of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2,6-difluorobenzoate?
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2,6-difluorobenzoate has a molecular weight of 265.21 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2,6-difluorobenzoate is sourced from PubChem (CID 2464660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).