6-hydroxy-1,4-dimethyl-2-oxo-5-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]pyridine-3-carbonitrile

C16H9F5N2O4 — CID 19115028

IUPAC6-hydroxy-1,4-dimethyl-2-oxo-5-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]pyridine-3-carbonitrile
SMILESCc1c(C(=O)COc2c(F)c(F)c(F)c(F)c2F)c(O)n(C)c(=O)c1C#N
InChIInChI=1S/C16H9F5N2O4/c1-5-6(3-22)15(25)23(2)16(26)8(5)7(24)4-27-14-12(20)10(18)9(17)11(19)13(14)21/h26H,4H2,1-2H3
InChIKeyPWVXOZRLPMHPKX-UHFFFAOYSA-N
MW388.25 g/mol
LogP2.23
Rot. Bonds4

About 6-hydroxy-1,4-dimethyl-2-oxo-5-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]pyridine-3-carbonitrile

6-hydroxy-1,4-dimethyl-2-oxo-5-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]pyridine-3-carbonitrile (PubChem CID 19115028) has the molecular formula C16H9F5N2O4 and a molecular weight of 388.25 g/mol. Its IUPAC name is 6-hydroxy-1,4-dimethyl-2-oxo-5-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-hydroxy-1,4-dimethyl-2-oxo-5-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]pyridine-3-carbonitrile
PubChem CID19115028
Molecular FormulaC16H9F5N2O4
Molecular Weight388.25 g/mol
Exact Mass388.05
IUPAC Name6-hydroxy-1,4-dimethyl-2-oxo-5-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]pyridine-3-carbonitrile
SMILESCc1c(C(=O)COc2c(F)c(F)c(F)c(F)c2F)c(O)n(C)c(=O)c1C#N
InChIInChI=1S/C16H9F5N2O4/c1-5-6(3-22)15(25)23(2)16(26)8(5)7(24)4-27-14-12(20)10(18)9(17)11(19)13(14)21/h26H,4H2,1-2H3
InChIKeyPWVXOZRLPMHPKX-UHFFFAOYSA-N
XLogP2.23
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.25
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 6-hydroxy-1,4-dimethyl-2-oxo-5-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]pyridine-3-carbonitrile?
The IUPAC name of 6-hydroxy-1,4-dimethyl-2-oxo-5-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]pyridine-3-carbonitrile (CID 19115028) is 6-hydroxy-1,4-dimethyl-2-oxo-5-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-hydroxy-1,4-dimethyl-2-oxo-5-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]pyridine-3-carbonitrile?
The canonical SMILES for 6-hydroxy-1,4-dimethyl-2-oxo-5-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]pyridine-3-carbonitrile is Cc1c(C(=O)COc2c(F)c(F)c(F)c(F)c2F)c(O)n(C)c(=O)c1C#N.
What is the InChIKey of 6-hydroxy-1,4-dimethyl-2-oxo-5-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]pyridine-3-carbonitrile?
The InChIKey is PWVXOZRLPMHPKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F5N2O4/c1-5-6(3-22)15(25)23(2)16(26)8(5)7(24)4-27-14-12(20)10(18)9(17)11(19)13(14)21/h26H,4H2,1-2H3.
What are the key properties of 6-hydroxy-1,4-dimethyl-2-oxo-5-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]pyridine-3-carbonitrile?
6-hydroxy-1,4-dimethyl-2-oxo-5-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]pyridine-3-carbonitrile has a molecular weight of 388.25 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-1,4-dimethyl-2-oxo-5-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]pyridine-3-carbonitrile is sourced from PubChem (CID 19115028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).