2-bromo-6-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carbonitrile

C7H2BrF3N2O2 — CID 119007286

IUPAC2-bromo-6-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carbonitrile
SMILESN#Cc1cc(OC(F)(F)F)c(=O)[nH]c1Br
InChIInChI=1S/C7H2BrF3N2O2/c8-5-3(2-12)1-4(6(14)13-5)15-7(9,10)11/h1H,(H,13,14)
InChIKeyUAXGFPSCRHSDKM-UHFFFAOYSA-N
MW283.00 g/mol
LogP1.91
Rot. Bonds1

About 2-bromo-6-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carbonitrile

2-bromo-6-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carbonitrile (PubChem CID 119007286) has the molecular formula C7H2BrF3N2O2 and a molecular weight of 283.00 g/mol. Its IUPAC name is 2-bromo-6-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-bromo-6-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carbonitrile
PubChem CID119007286
Molecular FormulaC7H2BrF3N2O2
Molecular Weight283.00 g/mol
Exact Mass281.93
IUPAC Name2-bromo-6-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carbonitrile
SMILESN#Cc1cc(OC(F)(F)F)c(=O)[nH]c1Br
InChIInChI=1S/C7H2BrF3N2O2/c8-5-3(2-12)1-4(6(14)13-5)15-7(9,10)11/h1H,(H,13,14)
InChIKeyUAXGFPSCRHSDKM-UHFFFAOYSA-N
XLogP1.91
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.00
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carbonitrile?
The IUPAC name of 2-bromo-6-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carbonitrile (CID 119007286) is 2-bromo-6-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 2-bromo-6-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carbonitrile?
The canonical SMILES for 2-bromo-6-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carbonitrile is N#Cc1cc(OC(F)(F)F)c(=O)[nH]c1Br.
What is the InChIKey of 2-bromo-6-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carbonitrile?
The InChIKey is UAXGFPSCRHSDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2BrF3N2O2/c8-5-3(2-12)1-4(6(14)13-5)15-7(9,10)11/h1H,(H,13,14).
What are the key properties of 2-bromo-6-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carbonitrile?
2-bromo-6-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carbonitrile has a molecular weight of 283.00 g/mol, XLogP of 1.91, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 119007286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).