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

C7H2BrF3N2O2 — CID 131443395

IUPAC3-bromo-4-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carbonitrile
SMILESN#Cc1[nH]cc(OC(F)(F)F)c(=O)c1Br
InChIInChI=1S/C7H2BrF3N2O2/c8-5-3(1-12)13-2-4(6(5)14)15-7(9,10)11/h2H,(H,13,14)
InChIKeyPECQYAHWKPDVGR-UHFFFAOYSA-N
MW283.00 g/mol
LogP1.91
Rot. Bonds1

About 3-bromo-4-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carbonitrile

3-bromo-4-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carbonitrile (PubChem CID 131443395) has the molecular formula C7H2BrF3N2O2 and a molecular weight of 283.00 g/mol. Its IUPAC name is 3-bromo-4-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-bromo-4-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carbonitrile
PubChem CID131443395
Molecular FormulaC7H2BrF3N2O2
Molecular Weight283.00 g/mol
Exact Mass281.93
IUPAC Name3-bromo-4-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carbonitrile
SMILESN#Cc1[nH]cc(OC(F)(F)F)c(=O)c1Br
InChIInChI=1S/C7H2BrF3N2O2/c8-5-3(1-12)13-2-4(6(5)14)15-7(9,10)11/h2H,(H,13,14)
InChIKeyPECQYAHWKPDVGR-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

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Related Compounds

3-(bromomethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carboxylic acid
CID 134666722
2-amino-3-(aminomethyl)-5-(trifluoromethoxy)-1H-pyridin-4-one
CID 119023237
3-iodo-2-methyl-5-(trifluoromethoxy)-1H-pyridin-4-one
CID 130111102
4-methyl-5-(trifluoromethoxy)-1H-pyridin-2-one
CID 130092712
5-bromo-6-fluoro-4-(trifluoromethoxy)pyridine-2-carbonitrile
CID 131279482
6-oxo-3-(trifluoromethoxy)-4-(trifluoromethyl)-1H-pyridine-2-carbonitrile
CID 133087830
3-(bromomethyl)-4-methyl-5-(trifluoromethoxy)-1H-pyridin-2-one
CID 130111899
4-oxo-6-(trifluoromethoxy)-1H-pyridine-2-carbonitrile
CID 119022304
2-bromo-6-fluoro-3-(trifluoromethoxy)benzonitrile
CID 166638347
6-amino-3-bromo-4-(trifluoromethoxy)-1H-pyridin-2-one
CID 131072345
3-(chloromethyl)-2-nitro-5-(trifluoromethoxy)-1H-pyridin-4-one
CID 134662680
3-(difluoromethyl)-2-methoxy-5-(trifluoromethoxy)-1H-pyridin-4-one
CID 134658857

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carbonitrile?
The IUPAC name of 3-bromo-4-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carbonitrile (CID 131443395) is 3-bromo-4-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carbonitrile.
What is the SMILES notation for 3-bromo-4-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carbonitrile?
The canonical SMILES for 3-bromo-4-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carbonitrile is N#Cc1[nH]cc(OC(F)(F)F)c(=O)c1Br.
What is the InChIKey of 3-bromo-4-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carbonitrile?
The InChIKey is PECQYAHWKPDVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2BrF3N2O2/c8-5-3(1-12)13-2-4(6(5)14)15-7(9,10)11/h2H,(H,13,14).
What are the key properties of 3-bromo-4-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carbonitrile?
3-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 3-bromo-4-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carbonitrile is sourced from PubChem (CID 131443395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).