2-oxo-4-(2,3,4-trifluorophenyl)-1H-pyridine-3-carbonitrile

C12H5F3N2O — CID 82087328

IUPAC2-oxo-4-(2,3,4-trifluorophenyl)-1H-pyridine-3-carbonitrile
SMILESN#Cc1c(-c2ccc(F)c(F)c2F)cc[nH]c1=O
InChIInChI=1S/C12H5F3N2O/c13-9-2-1-7(10(14)11(9)15)6-3-4-17-12(18)8(6)5-16/h1-4H,(H,17,18)
InChIKeyCNFUXCYWVGHMTP-UHFFFAOYSA-N
MW250.18 g/mol
LogP2.33
Rot. Bonds1

About 2-oxo-4-(2,3,4-trifluorophenyl)-1H-pyridine-3-carbonitrile

2-oxo-4-(2,3,4-trifluorophenyl)-1H-pyridine-3-carbonitrile (PubChem CID 82087328) has the molecular formula C12H5F3N2O and a molecular weight of 250.18 g/mol. Its IUPAC name is 2-oxo-4-(2,3,4-trifluorophenyl)-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-oxo-4-(2,3,4-trifluorophenyl)-1H-pyridine-3-carbonitrile
PubChem CID82087328
Molecular FormulaC12H5F3N2O
Molecular Weight250.18 g/mol
Exact Mass250.04
IUPAC Name2-oxo-4-(2,3,4-trifluorophenyl)-1H-pyridine-3-carbonitrile
SMILESN#Cc1c(-c2ccc(F)c(F)c2F)cc[nH]c1=O
InChIInChI=1S/C12H5F3N2O/c13-9-2-1-7(10(14)11(9)15)6-3-4-17-12(18)8(6)5-16/h1-4H,(H,17,18)
InChIKeyCNFUXCYWVGHMTP-UHFFFAOYSA-N
XLogP2.33
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.18
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-4-(2,3,4-trifluorophenyl)-1H-pyridine-3-carbonitrile?
The IUPAC name of 2-oxo-4-(2,3,4-trifluorophenyl)-1H-pyridine-3-carbonitrile (CID 82087328) is 2-oxo-4-(2,3,4-trifluorophenyl)-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 2-oxo-4-(2,3,4-trifluorophenyl)-1H-pyridine-3-carbonitrile?
The canonical SMILES for 2-oxo-4-(2,3,4-trifluorophenyl)-1H-pyridine-3-carbonitrile is N#Cc1c(-c2ccc(F)c(F)c2F)cc[nH]c1=O.
What is the InChIKey of 2-oxo-4-(2,3,4-trifluorophenyl)-1H-pyridine-3-carbonitrile?
The InChIKey is CNFUXCYWVGHMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5F3N2O/c13-9-2-1-7(10(14)11(9)15)6-3-4-17-12(18)8(6)5-16/h1-4H,(H,17,18).
What are the key properties of 2-oxo-4-(2,3,4-trifluorophenyl)-1H-pyridine-3-carbonitrile?
2-oxo-4-(2,3,4-trifluorophenyl)-1H-pyridine-3-carbonitrile has a molecular weight of 250.18 g/mol, XLogP of 2.33, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-4-(2,3,4-trifluorophenyl)-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 82087328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).