1-methyl-3-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrrole-2,5-diol

C12H8F5NO2 — CID 123479750

IUPAC1-methyl-3-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrrole-2,5-diol
SMILESCn1c(O)cc(Cc2c(F)c(F)c(F)c(F)c2F)c1O
InChIInChI=1S/C12H8F5NO2/c1-18-6(19)3-4(12(18)20)2-5-7(13)9(15)11(17)10(16)8(5)14/h3,19-20H,2H2,1H3
InChIKeyTUQZLVWTZRKPTO-UHFFFAOYSA-N
MW293.19 g/mol
LogP2.72
Rot. Bonds2

About 1-methyl-3-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrrole-2,5-diol

1-methyl-3-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrrole-2,5-diol (PubChem CID 123479750) has the molecular formula C12H8F5NO2 and a molecular weight of 293.19 g/mol. Its IUPAC name is 1-methyl-3-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrrole-2,5-diol.

Molecular Properties

Compound Name1-methyl-3-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrrole-2,5-diol
PubChem CID123479750
Molecular FormulaC12H8F5NO2
Molecular Weight293.19 g/mol
Exact Mass293.05
IUPAC Name1-methyl-3-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrrole-2,5-diol
SMILESCn1c(O)cc(Cc2c(F)c(F)c(F)c(F)c2F)c1O
InChIInChI=1S/C12H8F5NO2/c1-18-6(19)3-4(12(18)20)2-5-7(13)9(15)11(17)10(16)8(5)14/h3,19-20H,2H2,1H3
InChIKeyTUQZLVWTZRKPTO-UHFFFAOYSA-N
XLogP2.72
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.19
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrrole-2,5-diol?
The IUPAC name of 1-methyl-3-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrrole-2,5-diol (CID 123479750) is 1-methyl-3-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrrole-2,5-diol.
What is the SMILES notation for 1-methyl-3-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrrole-2,5-diol?
The canonical SMILES for 1-methyl-3-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrrole-2,5-diol is Cn1c(O)cc(Cc2c(F)c(F)c(F)c(F)c2F)c1O.
What is the InChIKey of 1-methyl-3-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrrole-2,5-diol?
The InChIKey is TUQZLVWTZRKPTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F5NO2/c1-18-6(19)3-4(12(18)20)2-5-7(13)9(15)11(17)10(16)8(5)14/h3,19-20H,2H2,1H3.
What are the key properties of 1-methyl-3-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrrole-2,5-diol?
1-methyl-3-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrrole-2,5-diol has a molecular weight of 293.19 g/mol, XLogP of 2.72, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrrole-2,5-diol is sourced from PubChem (CID 123479750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).