N-cyano-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide

C8H4F3N3O2 — CID 79194376

IUPACN-cyano-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESN#CNC(=O)c1ccc(C(F)(F)F)[nH]c1=O
InChIInChI=1S/C8H4F3N3O2/c9-8(10,11)5-2-1-4(7(16)14-5)6(15)13-3-12/h1-2H,(H,13,15)(H,14,16)
InChIKeySHASMZBGMCYTON-UHFFFAOYSA-N
MW231.13 g/mol
LogP0.60
Rot. Bonds1

About N-cyano-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide

N-cyano-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide (PubChem CID 79194376) has the molecular formula C8H4F3N3O2 and a molecular weight of 231.13 g/mol. Its IUPAC name is N-cyano-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-cyano-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
PubChem CID79194376
Molecular FormulaC8H4F3N3O2
Molecular Weight231.13 g/mol
Exact Mass231.03
IUPAC NameN-cyano-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESN#CNC(=O)c1ccc(C(F)(F)F)[nH]c1=O
InChIInChI=1S/C8H4F3N3O2/c9-8(10,11)5-2-1-4(7(16)14-5)6(15)13-3-12/h1-2H,(H,13,15)(H,14,16)
InChIKeySHASMZBGMCYTON-UHFFFAOYSA-N
XLogP0.60
TPSA85.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.13
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyano-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The IUPAC name of N-cyano-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide (CID 79194376) is N-cyano-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-cyano-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The canonical SMILES for N-cyano-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide is N#CNC(=O)c1ccc(C(F)(F)F)[nH]c1=O.
What is the InChIKey of N-cyano-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The InChIKey is SHASMZBGMCYTON-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F3N3O2/c9-8(10,11)5-2-1-4(7(16)14-5)6(15)13-3-12/h1-2H,(H,13,15)(H,14,16).
What are the key properties of N-cyano-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?
N-cyano-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide has a molecular weight of 231.13 g/mol, XLogP of 0.60, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyano-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 79194376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).