6-bromo-4-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carbonitrile

C7H2BrF3N2O2 — CID 119000821

IUPAC6-bromo-4-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carbonitrile
SMILESN#Cc1cc(=O)c(OC(F)(F)F)c(Br)[nH]1
InChIInChI=1S/C7H2BrF3N2O2/c8-6-5(15-7(9,10)11)4(14)1-3(2-12)13-6/h1H,(H,13,14)
InChIKeyIVUDFFBPPMFOGO-UHFFFAOYSA-N
MW283.00 g/mol
LogP1.91
Rot. Bonds1

About 6-bromo-4-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carbonitrile

6-bromo-4-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carbonitrile (PubChem CID 119000821) has the molecular formula C7H2BrF3N2O2 and a molecular weight of 283.00 g/mol. Its IUPAC name is 6-bromo-4-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carbonitrile.

Molecular Properties

Compound Name6-bromo-4-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carbonitrile
PubChem CID119000821
Molecular FormulaC7H2BrF3N2O2
Molecular Weight283.00 g/mol
Exact Mass281.93
IUPAC Name6-bromo-4-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carbonitrile
SMILESN#Cc1cc(=O)c(OC(F)(F)F)c(Br)[nH]1
InChIInChI=1S/C7H2BrF3N2O2/c8-6-5(15-7(9,10)11)4(14)1-3(2-12)13-6/h1H,(H,13,14)
InChIKeyIVUDFFBPPMFOGO-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 6-bromo-4-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carbonitrile?
The IUPAC name of 6-bromo-4-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carbonitrile (CID 119000821) is 6-bromo-4-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carbonitrile.
What is the SMILES notation for 6-bromo-4-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carbonitrile?
The canonical SMILES for 6-bromo-4-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carbonitrile is N#Cc1cc(=O)c(OC(F)(F)F)c(Br)[nH]1.
What is the InChIKey of 6-bromo-4-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carbonitrile?
The InChIKey is IVUDFFBPPMFOGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2BrF3N2O2/c8-6-5(15-7(9,10)11)4(14)1-3(2-12)13-6/h1H,(H,13,14).
What are the key properties of 6-bromo-4-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carbonitrile?
6-bromo-4-oxo-5-(trifluoromethoxy)-1H-pyridine-2-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 6-bromo-4-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carbonitrile is sourced from PubChem (CID 119000821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).