2-(difluoromethyl)-3-formyl-6-oxo-1H-pyridine-4-carbonitrile

C8H4F2N2O2 — CID 118805686

IUPAC2-(difluoromethyl)-3-formyl-6-oxo-1H-pyridine-4-carbonitrile
SMILESN#Cc1cc(=O)[nH]c(C(F)F)c1C=O
InChIInChI=1S/C8H4F2N2O2/c9-8(10)7-5(3-13)4(2-11)1-6(14)12-7/h1,3,8H,(H,12,14)
InChIKeyBLGXOWYUQNBVSH-UHFFFAOYSA-N
MW198.13 g/mol
LogP1.00
Rot. Bonds2

About 2-(difluoromethyl)-3-formyl-6-oxo-1H-pyridine-4-carbonitrile

2-(difluoromethyl)-3-formyl-6-oxo-1H-pyridine-4-carbonitrile (PubChem CID 118805686) has the molecular formula C8H4F2N2O2 and a molecular weight of 198.13 g/mol. Its IUPAC name is 2-(difluoromethyl)-3-formyl-6-oxo-1H-pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-(difluoromethyl)-3-formyl-6-oxo-1H-pyridine-4-carbonitrile
PubChem CID118805686
Molecular FormulaC8H4F2N2O2
Molecular Weight198.13 g/mol
Exact Mass198.02
IUPAC Name2-(difluoromethyl)-3-formyl-6-oxo-1H-pyridine-4-carbonitrile
SMILESN#Cc1cc(=O)[nH]c(C(F)F)c1C=O
InChIInChI=1S/C8H4F2N2O2/c9-8(10)7-5(3-13)4(2-11)1-6(14)12-7/h1,3,8H,(H,12,14)
InChIKeyBLGXOWYUQNBVSH-UHFFFAOYSA-N
XLogP1.00
TPSA73.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.13
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-3-formyl-6-oxo-1H-pyridine-4-carbonitrile?
The IUPAC name of 2-(difluoromethyl)-3-formyl-6-oxo-1H-pyridine-4-carbonitrile (CID 118805686) is 2-(difluoromethyl)-3-formyl-6-oxo-1H-pyridine-4-carbonitrile.
What is the SMILES notation for 2-(difluoromethyl)-3-formyl-6-oxo-1H-pyridine-4-carbonitrile?
The canonical SMILES for 2-(difluoromethyl)-3-formyl-6-oxo-1H-pyridine-4-carbonitrile is N#Cc1cc(=O)[nH]c(C(F)F)c1C=O.
What is the InChIKey of 2-(difluoromethyl)-3-formyl-6-oxo-1H-pyridine-4-carbonitrile?
The InChIKey is BLGXOWYUQNBVSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F2N2O2/c9-8(10)7-5(3-13)4(2-11)1-6(14)12-7/h1,3,8H,(H,12,14).
What are the key properties of 2-(difluoromethyl)-3-formyl-6-oxo-1H-pyridine-4-carbonitrile?
2-(difluoromethyl)-3-formyl-6-oxo-1H-pyridine-4-carbonitrile has a molecular weight of 198.13 g/mol, XLogP of 1.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-3-formyl-6-oxo-1H-pyridine-4-carbonitrile is sourced from PubChem (CID 118805686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).