2-(3-bromo-4-pyridinyl)-2-methyl-3-oxobutanenitrile

C10H9BrN2O — CID 130544089

IUPAC2-(3-bromo-4-pyridinyl)-2-methyl-3-oxobutanenitrile
SMILESCC(=O)C(C)(C#N)c1ccncc1Br
InChIInChI=1S/C10H9BrN2O/c1-7(14)10(2,6-12)8-3-4-13-5-9(8)11/h3-5H,1-2H3
InChIKeyXJEMCTZWXMKQDE-UHFFFAOYSA-N
MW253.10 g/mol
LogP2.21
Rot. Bonds2

About 2-(3-bromo-4-pyridinyl)-2-methyl-3-oxobutanenitrile

2-(3-bromo-4-pyridinyl)-2-methyl-3-oxobutanenitrile (PubChem CID 130544089) has the molecular formula C10H9BrN2O and a molecular weight of 253.10 g/mol. Its IUPAC name is 2-(3-bromo-4-pyridinyl)-2-methyl-3-oxobutanenitrile.

Molecular Properties

Compound Name2-(3-bromo-4-pyridinyl)-2-methyl-3-oxobutanenitrile
PubChem CID130544089
Molecular FormulaC10H9BrN2O
Molecular Weight253.10 g/mol
Exact Mass251.99
IUPAC Name2-(3-bromo-4-pyridinyl)-2-methyl-3-oxobutanenitrile
SMILESCC(=O)C(C)(C#N)c1ccncc1Br
InChIInChI=1S/C10H9BrN2O/c1-7(14)10(2,6-12)8-3-4-13-5-9(8)11/h3-5H,1-2H3
InChIKeyXJEMCTZWXMKQDE-UHFFFAOYSA-N
XLogP2.21
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.10
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-pyridinyl)-2-methyl-3-oxobutanenitrile?
The IUPAC name of 2-(3-bromo-4-pyridinyl)-2-methyl-3-oxobutanenitrile (CID 130544089) is 2-(3-bromo-4-pyridinyl)-2-methyl-3-oxobutanenitrile.
What is the SMILES notation for 2-(3-bromo-4-pyridinyl)-2-methyl-3-oxobutanenitrile?
The canonical SMILES for 2-(3-bromo-4-pyridinyl)-2-methyl-3-oxobutanenitrile is CC(=O)C(C)(C#N)c1ccncc1Br.
What is the InChIKey of 2-(3-bromo-4-pyridinyl)-2-methyl-3-oxobutanenitrile?
The InChIKey is XJEMCTZWXMKQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN2O/c1-7(14)10(2,6-12)8-3-4-13-5-9(8)11/h3-5H,1-2H3.
What are the key properties of 2-(3-bromo-4-pyridinyl)-2-methyl-3-oxobutanenitrile?
2-(3-bromo-4-pyridinyl)-2-methyl-3-oxobutanenitrile has a molecular weight of 253.10 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-pyridinyl)-2-methyl-3-oxobutanenitrile is sourced from PubChem (CID 130544089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).