2-[1-(2-fluoro-5-methylphenyl)-2,5-dihydroxypyrrol-3-yl]acetonitrile

C13H11FN2O2 — CID 54351480

IUPAC2-[1-(2-fluoro-5-methylphenyl)-2,5-dihydroxypyrrol-3-yl]acetonitrile
SMILESCc1ccc(F)c(-n2c(O)cc(CC#N)c2O)c1
InChIInChI=1S/C13H11FN2O2/c1-8-2-3-10(14)11(6-8)16-12(17)7-9(4-5-15)13(16)18/h2-3,6-7,17-18H,4H2,1H3
InChIKeyUGCBBUXYCPTCMH-UHFFFAOYSA-N
MW246.24 g/mol
LogP2.40
Rot. Bonds2

About 2-[1-(2-fluoro-5-methylphenyl)-2,5-dihydroxypyrrol-3-yl]acetonitrile

2-[1-(2-fluoro-5-methylphenyl)-2,5-dihydroxypyrrol-3-yl]acetonitrile (PubChem CID 54351480) has the molecular formula C13H11FN2O2 and a molecular weight of 246.24 g/mol. Its IUPAC name is 2-[1-(2-fluoro-5-methylphenyl)-2,5-dihydroxypyrrol-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(2-fluoro-5-methylphenyl)-2,5-dihydroxypyrrol-3-yl]acetonitrile
PubChem CID54351480
Molecular FormulaC13H11FN2O2
Molecular Weight246.24 g/mol
Exact Mass246.08
IUPAC Name2-[1-(2-fluoro-5-methylphenyl)-2,5-dihydroxypyrrol-3-yl]acetonitrile
SMILESCc1ccc(F)c(-n2c(O)cc(CC#N)c2O)c1
InChIInChI=1S/C13H11FN2O2/c1-8-2-3-10(14)11(6-8)16-12(17)7-9(4-5-15)13(16)18/h2-3,6-7,17-18H,4H2,1H3
InChIKeyUGCBBUXYCPTCMH-UHFFFAOYSA-N
XLogP2.40
TPSA69.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.24
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-fluoro-5-methylphenyl)-2,5-dihydroxypyrrol-3-yl]acetonitrile?
The IUPAC name of 2-[1-(2-fluoro-5-methylphenyl)-2,5-dihydroxypyrrol-3-yl]acetonitrile (CID 54351480) is 2-[1-(2-fluoro-5-methylphenyl)-2,5-dihydroxypyrrol-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-(2-fluoro-5-methylphenyl)-2,5-dihydroxypyrrol-3-yl]acetonitrile?
The canonical SMILES for 2-[1-(2-fluoro-5-methylphenyl)-2,5-dihydroxypyrrol-3-yl]acetonitrile is Cc1ccc(F)c(-n2c(O)cc(CC#N)c2O)c1.
What is the InChIKey of 2-[1-(2-fluoro-5-methylphenyl)-2,5-dihydroxypyrrol-3-yl]acetonitrile?
The InChIKey is UGCBBUXYCPTCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O2/c1-8-2-3-10(14)11(6-8)16-12(17)7-9(4-5-15)13(16)18/h2-3,6-7,17-18H,4H2,1H3.
What are the key properties of 2-[1-(2-fluoro-5-methylphenyl)-2,5-dihydroxypyrrol-3-yl]acetonitrile?
2-[1-(2-fluoro-5-methylphenyl)-2,5-dihydroxypyrrol-3-yl]acetonitrile has a molecular weight of 246.24 g/mol, XLogP of 2.40, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-fluoro-5-methylphenyl)-2,5-dihydroxypyrrol-3-yl]acetonitrile is sourced from PubChem (CID 54351480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).