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

C8H4F2N2O2 — CID 130076831

IUPAC6-(difluoromethyl)-3-formyl-4-oxo-1H-pyridine-2-carbonitrile
SMILESN#Cc1[nH]c(C(F)F)cc(=O)c1C=O
InChIInChI=1S/C8H4F2N2O2/c9-8(10)5-1-7(14)4(3-13)6(2-11)12-5/h1,3,8H,(H,12,14)
InChIKeyQCUQYDSKUPXWSX-UHFFFAOYSA-N
MW198.13 g/mol
LogP1.00
Rot. Bonds2

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

6-(difluoromethyl)-3-formyl-4-oxo-1H-pyridine-2-carbonitrile (PubChem CID 130076831) has the molecular formula C8H4F2N2O2 and a molecular weight of 198.13 g/mol. Its IUPAC name is 6-(difluoromethyl)-3-formyl-4-oxo-1H-pyridine-2-carbonitrile.

Molecular Properties

Compound Name6-(difluoromethyl)-3-formyl-4-oxo-1H-pyridine-2-carbonitrile
PubChem CID130076831
Molecular FormulaC8H4F2N2O2
Molecular Weight198.13 g/mol
Exact Mass198.02
IUPAC Name6-(difluoromethyl)-3-formyl-4-oxo-1H-pyridine-2-carbonitrile
SMILESN#Cc1[nH]c(C(F)F)cc(=O)c1C=O
InChIInChI=1S/C8H4F2N2O2/c9-8(10)5-1-7(14)4(3-13)6(2-11)12-5/h1,3,8H,(H,12,14)
InChIKeyQCUQYDSKUPXWSX-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 6-(difluoromethyl)-3-formyl-4-oxo-1H-pyridine-2-carbonitrile?
The IUPAC name of 6-(difluoromethyl)-3-formyl-4-oxo-1H-pyridine-2-carbonitrile (CID 130076831) is 6-(difluoromethyl)-3-formyl-4-oxo-1H-pyridine-2-carbonitrile.
What is the SMILES notation for 6-(difluoromethyl)-3-formyl-4-oxo-1H-pyridine-2-carbonitrile?
The canonical SMILES for 6-(difluoromethyl)-3-formyl-4-oxo-1H-pyridine-2-carbonitrile is N#Cc1[nH]c(C(F)F)cc(=O)c1C=O.
What is the InChIKey of 6-(difluoromethyl)-3-formyl-4-oxo-1H-pyridine-2-carbonitrile?
The InChIKey is QCUQYDSKUPXWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F2N2O2/c9-8(10)5-1-7(14)4(3-13)6(2-11)12-5/h1,3,8H,(H,12,14).
What are the key properties of 6-(difluoromethyl)-3-formyl-4-oxo-1H-pyridine-2-carbonitrile?
6-(difluoromethyl)-3-formyl-4-oxo-1H-pyridine-2-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 6-(difluoromethyl)-3-formyl-4-oxo-1H-pyridine-2-carbonitrile is sourced from PubChem (CID 130076831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).