5-bromo-2-oxo-6-propan-2-yl-1H-pyridine-3-carbonitrile

C9H9BrN2O — CID 71118543

IUPAC5-bromo-2-oxo-6-propan-2-yl-1H-pyridine-3-carbonitrile
SMILESCC(C)c1[nH]c(=O)c(C#N)cc1Br
InChIInChI=1S/C9H9BrN2O/c1-5(2)8-7(10)3-6(4-11)9(13)12-8/h3,5H,1-2H3,(H,12,13)
InChIKeyFLQHFJHLYWNTIW-UHFFFAOYSA-N
MW241.09 g/mol
LogP2.13
Rot. Bonds1

About 5-bromo-2-oxo-6-propan-2-yl-1H-pyridine-3-carbonitrile

5-bromo-2-oxo-6-propan-2-yl-1H-pyridine-3-carbonitrile (PubChem CID 71118543) has the molecular formula C9H9BrN2O and a molecular weight of 241.09 g/mol. Its IUPAC name is 5-bromo-2-oxo-6-propan-2-yl-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-bromo-2-oxo-6-propan-2-yl-1H-pyridine-3-carbonitrile
PubChem CID71118543
Molecular FormulaC9H9BrN2O
Molecular Weight241.09 g/mol
Exact Mass239.99
IUPAC Name5-bromo-2-oxo-6-propan-2-yl-1H-pyridine-3-carbonitrile
SMILESCC(C)c1[nH]c(=O)c(C#N)cc1Br
InChIInChI=1S/C9H9BrN2O/c1-5(2)8-7(10)3-6(4-11)9(13)12-8/h3,5H,1-2H3,(H,12,13)
InChIKeyFLQHFJHLYWNTIW-UHFFFAOYSA-N
XLogP2.13
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.09
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-oxo-6-propan-2-yl-1H-pyridine-3-carbonitrile?
The IUPAC name of 5-bromo-2-oxo-6-propan-2-yl-1H-pyridine-3-carbonitrile (CID 71118543) is 5-bromo-2-oxo-6-propan-2-yl-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 5-bromo-2-oxo-6-propan-2-yl-1H-pyridine-3-carbonitrile?
The canonical SMILES for 5-bromo-2-oxo-6-propan-2-yl-1H-pyridine-3-carbonitrile is CC(C)c1[nH]c(=O)c(C#N)cc1Br.
What is the InChIKey of 5-bromo-2-oxo-6-propan-2-yl-1H-pyridine-3-carbonitrile?
The InChIKey is FLQHFJHLYWNTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN2O/c1-5(2)8-7(10)3-6(4-11)9(13)12-8/h3,5H,1-2H3,(H,12,13).
What are the key properties of 5-bromo-2-oxo-6-propan-2-yl-1H-pyridine-3-carbonitrile?
5-bromo-2-oxo-6-propan-2-yl-1H-pyridine-3-carbonitrile has a molecular weight of 241.09 g/mol, XLogP of 2.13, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-oxo-6-propan-2-yl-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 71118543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).