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

C9H9BrN2 — CID 86712398

IUPAC2-(3-bromo-2-pyridinyl)-2-methylpropanenitrile
SMILESCC(C)(C#N)c1ncccc1Br
InChIInChI=1S/C9H9BrN2/c1-9(2,6-11)8-7(10)4-3-5-12-8/h3-5H,1-2H3
InChIKeyPXTFAFJKPMABGV-UHFFFAOYSA-N
MW225.09 g/mol
LogP2.65
Rot. Bonds1

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

2-(3-bromo-2-pyridinyl)-2-methylpropanenitrile (PubChem CID 86712398) has the molecular formula C9H9BrN2 and a molecular weight of 225.09 g/mol. Its IUPAC name is 2-(3-bromo-2-pyridinyl)-2-methylpropanenitrile.

Molecular Properties

Compound Name2-(3-bromo-2-pyridinyl)-2-methylpropanenitrile
PubChem CID86712398
Molecular FormulaC9H9BrN2
Molecular Weight225.09 g/mol
Exact Mass223.99
IUPAC Name2-(3-bromo-2-pyridinyl)-2-methylpropanenitrile
SMILESCC(C)(C#N)c1ncccc1Br
InChIInChI=1S/C9H9BrN2/c1-9(2,6-11)8-7(10)4-3-5-12-8/h3-5H,1-2H3
InChIKeyPXTFAFJKPMABGV-UHFFFAOYSA-N
XLogP2.65
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.09
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2-pyridinyl)-2-methylpropanenitrile?
The IUPAC name of 2-(3-bromo-2-pyridinyl)-2-methylpropanenitrile (CID 86712398) is 2-(3-bromo-2-pyridinyl)-2-methylpropanenitrile.
What is the SMILES notation for 2-(3-bromo-2-pyridinyl)-2-methylpropanenitrile?
The canonical SMILES for 2-(3-bromo-2-pyridinyl)-2-methylpropanenitrile is CC(C)(C#N)c1ncccc1Br.
What is the InChIKey of 2-(3-bromo-2-pyridinyl)-2-methylpropanenitrile?
The InChIKey is PXTFAFJKPMABGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN2/c1-9(2,6-11)8-7(10)4-3-5-12-8/h3-5H,1-2H3.
What are the key properties of 2-(3-bromo-2-pyridinyl)-2-methylpropanenitrile?
2-(3-bromo-2-pyridinyl)-2-methylpropanenitrile has a molecular weight of 225.09 g/mol, XLogP of 2.65, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2-pyridinyl)-2-methylpropanenitrile is sourced from PubChem (CID 86712398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).