2-(5-bromo-4-methyl-2-oxo-1-pyridinyl)acetonitrile

C8H7BrN2O — CID 82146770

IUPAC2-(5-bromo-4-methyl-2-oxo-1-pyridinyl)acetonitrile
SMILESCc1cc(=O)n(CC#N)cc1Br
InChIInChI=1S/C8H7BrN2O/c1-6-4-8(12)11(3-2-10)5-7(6)9/h4-5H,3H2,1H3
InChIKeySNSYNJXIXBFKHE-UHFFFAOYSA-N
MW227.06 g/mol
LogP1.44
Rot. Bonds1

About 2-(5-bromo-4-methyl-2-oxo-1-pyridinyl)acetonitrile

2-(5-bromo-4-methyl-2-oxo-1-pyridinyl)acetonitrile (PubChem CID 82146770) has the molecular formula C8H7BrN2O and a molecular weight of 227.06 g/mol. Its IUPAC name is 2-(5-bromo-4-methyl-2-oxo-1-pyridinyl)acetonitrile.

Molecular Properties

Compound Name2-(5-bromo-4-methyl-2-oxo-1-pyridinyl)acetonitrile
PubChem CID82146770
Molecular FormulaC8H7BrN2O
Molecular Weight227.06 g/mol
Exact Mass225.97
IUPAC Name2-(5-bromo-4-methyl-2-oxo-1-pyridinyl)acetonitrile
SMILESCc1cc(=O)n(CC#N)cc1Br
InChIInChI=1S/C8H7BrN2O/c1-6-4-8(12)11(3-2-10)5-7(6)9/h4-5H,3H2,1H3
InChIKeySNSYNJXIXBFKHE-UHFFFAOYSA-N
XLogP1.44
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.06
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-4-methyl-2-oxo-1-pyridinyl)acetonitrile?
The IUPAC name of 2-(5-bromo-4-methyl-2-oxo-1-pyridinyl)acetonitrile (CID 82146770) is 2-(5-bromo-4-methyl-2-oxo-1-pyridinyl)acetonitrile.
What is the SMILES notation for 2-(5-bromo-4-methyl-2-oxo-1-pyridinyl)acetonitrile?
The canonical SMILES for 2-(5-bromo-4-methyl-2-oxo-1-pyridinyl)acetonitrile is Cc1cc(=O)n(CC#N)cc1Br.
What is the InChIKey of 2-(5-bromo-4-methyl-2-oxo-1-pyridinyl)acetonitrile?
The InChIKey is SNSYNJXIXBFKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrN2O/c1-6-4-8(12)11(3-2-10)5-7(6)9/h4-5H,3H2,1H3.
What are the key properties of 2-(5-bromo-4-methyl-2-oxo-1-pyridinyl)acetonitrile?
2-(5-bromo-4-methyl-2-oxo-1-pyridinyl)acetonitrile has a molecular weight of 227.06 g/mol, XLogP of 1.44, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-4-methyl-2-oxo-1-pyridinyl)acetonitrile is sourced from PubChem (CID 82146770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).