3-(3-bromo-2-oxo-1-pyridinyl)-2-methylpropanenitrile

C9H9BrN2O — CID 82146726

IUPAC3-(3-bromo-2-oxo-1-pyridinyl)-2-methylpropanenitrile
SMILESCC(C#N)Cn1cccc(Br)c1=O
InChIInChI=1S/C9H9BrN2O/c1-7(5-11)6-12-4-2-3-8(10)9(12)13/h2-4,7H,6H2,1H3
InChIKeyYPJXVWAKERTGNN-UHFFFAOYSA-N
MW241.09 g/mol
LogP1.77
Rot. Bonds2

About 3-(3-bromo-2-oxo-1-pyridinyl)-2-methylpropanenitrile

3-(3-bromo-2-oxo-1-pyridinyl)-2-methylpropanenitrile (PubChem CID 82146726) has the molecular formula C9H9BrN2O and a molecular weight of 241.09 g/mol. Its IUPAC name is 3-(3-bromo-2-oxo-1-pyridinyl)-2-methylpropanenitrile.

Molecular Properties

Compound Name3-(3-bromo-2-oxo-1-pyridinyl)-2-methylpropanenitrile
PubChem CID82146726
Molecular FormulaC9H9BrN2O
Molecular Weight241.09 g/mol
Exact Mass239.99
IUPAC Name3-(3-bromo-2-oxo-1-pyridinyl)-2-methylpropanenitrile
SMILESCC(C#N)Cn1cccc(Br)c1=O
InChIInChI=1S/C9H9BrN2O/c1-7(5-11)6-12-4-2-3-8(10)9(12)13/h2-4,7H,6H2,1H3
InChIKeyYPJXVWAKERTGNN-UHFFFAOYSA-N
XLogP1.77
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.09
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-2-oxo-1-pyridinyl)-2-methylpropanenitrile?
The IUPAC name of 3-(3-bromo-2-oxo-1-pyridinyl)-2-methylpropanenitrile (CID 82146726) is 3-(3-bromo-2-oxo-1-pyridinyl)-2-methylpropanenitrile.
What is the SMILES notation for 3-(3-bromo-2-oxo-1-pyridinyl)-2-methylpropanenitrile?
The canonical SMILES for 3-(3-bromo-2-oxo-1-pyridinyl)-2-methylpropanenitrile is CC(C#N)Cn1cccc(Br)c1=O.
What is the InChIKey of 3-(3-bromo-2-oxo-1-pyridinyl)-2-methylpropanenitrile?
The InChIKey is YPJXVWAKERTGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN2O/c1-7(5-11)6-12-4-2-3-8(10)9(12)13/h2-4,7H,6H2,1H3.
What are the key properties of 3-(3-bromo-2-oxo-1-pyridinyl)-2-methylpropanenitrile?
3-(3-bromo-2-oxo-1-pyridinyl)-2-methylpropanenitrile has a molecular weight of 241.09 g/mol, XLogP of 1.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-2-oxo-1-pyridinyl)-2-methylpropanenitrile is sourced from PubChem (CID 82146726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).