5-bromo-2-oxo-1-(2-oxoethyl)pyridine-3-carbonitrile

C8H5BrN2O2 — CID 130561337

IUPAC5-bromo-2-oxo-1-(2-oxoethyl)pyridine-3-carbonitrile
SMILESN#Cc1cc(Br)cn(CC=O)c1=O
InChIInChI=1S/C8H5BrN2O2/c9-7-3-6(4-10)8(13)11(5-7)1-2-12/h2-3,5H,1H2
InChIKeyRWSJTOUQCNWXNO-UHFFFAOYSA-N
MW241.04 g/mol
LogP0.68
Rot. Bonds2

About 5-bromo-2-oxo-1-(2-oxoethyl)pyridine-3-carbonitrile

5-bromo-2-oxo-1-(2-oxoethyl)pyridine-3-carbonitrile (PubChem CID 130561337) has the molecular formula C8H5BrN2O2 and a molecular weight of 241.04 g/mol. Its IUPAC name is 5-bromo-2-oxo-1-(2-oxoethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-bromo-2-oxo-1-(2-oxoethyl)pyridine-3-carbonitrile
PubChem CID130561337
Molecular FormulaC8H5BrN2O2
Molecular Weight241.04 g/mol
Exact Mass239.95
IUPAC Name5-bromo-2-oxo-1-(2-oxoethyl)pyridine-3-carbonitrile
SMILESN#Cc1cc(Br)cn(CC=O)c1=O
InChIInChI=1S/C8H5BrN2O2/c9-7-3-6(4-10)8(13)11(5-7)1-2-12/h2-3,5H,1H2
InChIKeyRWSJTOUQCNWXNO-UHFFFAOYSA-N
XLogP0.68
TPSA62.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.04
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-oxo-1-(2-oxoethyl)pyridine-3-carbonitrile?
The IUPAC name of 5-bromo-2-oxo-1-(2-oxoethyl)pyridine-3-carbonitrile (CID 130561337) is 5-bromo-2-oxo-1-(2-oxoethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 5-bromo-2-oxo-1-(2-oxoethyl)pyridine-3-carbonitrile?
The canonical SMILES for 5-bromo-2-oxo-1-(2-oxoethyl)pyridine-3-carbonitrile is N#Cc1cc(Br)cn(CC=O)c1=O.
What is the InChIKey of 5-bromo-2-oxo-1-(2-oxoethyl)pyridine-3-carbonitrile?
The InChIKey is RWSJTOUQCNWXNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrN2O2/c9-7-3-6(4-10)8(13)11(5-7)1-2-12/h2-3,5H,1H2.
What are the key properties of 5-bromo-2-oxo-1-(2-oxoethyl)pyridine-3-carbonitrile?
5-bromo-2-oxo-1-(2-oxoethyl)pyridine-3-carbonitrile has a molecular weight of 241.04 g/mol, XLogP of 0.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-oxo-1-(2-oxoethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 130561337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).