2-[1-(4-fluorophenyl)-2,5-dihydroxypyrrol-3-yl]acetonitrile

C12H9FN2O2 — CID 54036038

IUPAC2-[1-(4-fluorophenyl)-2,5-dihydroxypyrrol-3-yl]acetonitrile
SMILESN#CCc1cc(O)n(-c2ccc(F)cc2)c1O
InChIInChI=1S/C12H9FN2O2/c13-9-1-3-10(4-2-9)15-11(16)7-8(5-6-14)12(15)17/h1-4,7,16-17H,5H2
InChIKeyLIZYJGFDTMRZLE-UHFFFAOYSA-N
MW232.21 g/mol
LogP2.09
Rot. Bonds2

About 2-[1-(4-fluorophenyl)-2,5-dihydroxypyrrol-3-yl]acetonitrile

2-[1-(4-fluorophenyl)-2,5-dihydroxypyrrol-3-yl]acetonitrile (PubChem CID 54036038) has the molecular formula C12H9FN2O2 and a molecular weight of 232.21 g/mol. Its IUPAC name is 2-[1-(4-fluorophenyl)-2,5-dihydroxypyrrol-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(4-fluorophenyl)-2,5-dihydroxypyrrol-3-yl]acetonitrile
PubChem CID54036038
Molecular FormulaC12H9FN2O2
Molecular Weight232.21 g/mol
Exact Mass232.06
IUPAC Name2-[1-(4-fluorophenyl)-2,5-dihydroxypyrrol-3-yl]acetonitrile
SMILESN#CCc1cc(O)n(-c2ccc(F)cc2)c1O
InChIInChI=1S/C12H9FN2O2/c13-9-1-3-10(4-2-9)15-11(16)7-8(5-6-14)12(15)17/h1-4,7,16-17H,5H2
InChIKeyLIZYJGFDTMRZLE-UHFFFAOYSA-N
XLogP2.09
TPSA69.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.21
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-fluorophenyl)-2,5-dihydroxypyrrol-3-yl]acetonitrile?
The IUPAC name of 2-[1-(4-fluorophenyl)-2,5-dihydroxypyrrol-3-yl]acetonitrile (CID 54036038) is 2-[1-(4-fluorophenyl)-2,5-dihydroxypyrrol-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-(4-fluorophenyl)-2,5-dihydroxypyrrol-3-yl]acetonitrile?
The canonical SMILES for 2-[1-(4-fluorophenyl)-2,5-dihydroxypyrrol-3-yl]acetonitrile is N#CCc1cc(O)n(-c2ccc(F)cc2)c1O.
What is the InChIKey of 2-[1-(4-fluorophenyl)-2,5-dihydroxypyrrol-3-yl]acetonitrile?
The InChIKey is LIZYJGFDTMRZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2O2/c13-9-1-3-10(4-2-9)15-11(16)7-8(5-6-14)12(15)17/h1-4,7,16-17H,5H2.
What are the key properties of 2-[1-(4-fluorophenyl)-2,5-dihydroxypyrrol-3-yl]acetonitrile?
2-[1-(4-fluorophenyl)-2,5-dihydroxypyrrol-3-yl]acetonitrile has a molecular weight of 232.21 g/mol, XLogP of 2.09, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-fluorophenyl)-2,5-dihydroxypyrrol-3-yl]acetonitrile is sourced from PubChem (CID 54036038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).