3-(5-bromo-4-methyl-3-pyridinyl)propanenitrile

C9H9BrN2 — CID 75406628

IUPAC3-(5-bromo-4-methyl-3-pyridinyl)propanenitrile
SMILESCc1c(Br)cncc1CCC#N
InChIInChI=1S/C9H9BrN2/c1-7-8(3-2-4-11)5-12-6-9(7)10/h5-6H,2-3H2,1H3
InChIKeyQAOIEICFIONNHL-UHFFFAOYSA-N
MW225.09 g/mol
LogP2.61
Rot. Bonds2

About 3-(5-bromo-4-methyl-3-pyridinyl)propanenitrile

3-(5-bromo-4-methyl-3-pyridinyl)propanenitrile (PubChem CID 75406628) has the molecular formula C9H9BrN2 and a molecular weight of 225.09 g/mol. Its IUPAC name is 3-(5-bromo-4-methyl-3-pyridinyl)propanenitrile.

Molecular Properties

Compound Name3-(5-bromo-4-methyl-3-pyridinyl)propanenitrile
PubChem CID75406628
Molecular FormulaC9H9BrN2
Molecular Weight225.09 g/mol
Exact Mass223.99
IUPAC Name3-(5-bromo-4-methyl-3-pyridinyl)propanenitrile
SMILESCc1c(Br)cncc1CCC#N
InChIInChI=1S/C9H9BrN2/c1-7-8(3-2-4-11)5-12-6-9(7)10/h5-6H,2-3H2,1H3
InChIKeyQAOIEICFIONNHL-UHFFFAOYSA-N
XLogP2.61
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.09
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-4-methyl-3-pyridinyl)propanenitrile?
The IUPAC name of 3-(5-bromo-4-methyl-3-pyridinyl)propanenitrile (CID 75406628) is 3-(5-bromo-4-methyl-3-pyridinyl)propanenitrile.
What is the SMILES notation for 3-(5-bromo-4-methyl-3-pyridinyl)propanenitrile?
The canonical SMILES for 3-(5-bromo-4-methyl-3-pyridinyl)propanenitrile is Cc1c(Br)cncc1CCC#N.
What is the InChIKey of 3-(5-bromo-4-methyl-3-pyridinyl)propanenitrile?
The InChIKey is QAOIEICFIONNHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN2/c1-7-8(3-2-4-11)5-12-6-9(7)10/h5-6H,2-3H2,1H3.
What are the key properties of 3-(5-bromo-4-methyl-3-pyridinyl)propanenitrile?
3-(5-bromo-4-methyl-3-pyridinyl)propanenitrile has a molecular weight of 225.09 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-4-methyl-3-pyridinyl)propanenitrile is sourced from PubChem (CID 75406628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).