2-(5-bromopiperidin-2-yl)benzonitrile

C12H13BrN2 — CID 141477384

IUPAC2-(5-bromopiperidin-2-yl)benzonitrile
SMILESN#Cc1ccccc1C1CCC(Br)CN1
InChIInChI=1S/C12H13BrN2/c13-10-5-6-12(15-8-10)11-4-2-1-3-9(11)7-14/h1-4,10,12,15H,5-6,8H2
InChIKeyBWSPYMMBRKZOKJ-UHFFFAOYSA-N
MW265.15 g/mol
LogP2.75
Rot. Bonds1

About 2-(5-bromopiperidin-2-yl)benzonitrile

2-(5-bromopiperidin-2-yl)benzonitrile (PubChem CID 141477384) has the molecular formula C12H13BrN2 and a molecular weight of 265.15 g/mol. Its IUPAC name is 2-(5-bromopiperidin-2-yl)benzonitrile.

Molecular Properties

Compound Name2-(5-bromopiperidin-2-yl)benzonitrile
PubChem CID141477384
Molecular FormulaC12H13BrN2
Molecular Weight265.15 g/mol
Exact Mass264.03
IUPAC Name2-(5-bromopiperidin-2-yl)benzonitrile
SMILESN#Cc1ccccc1C1CCC(Br)CN1
InChIInChI=1S/C12H13BrN2/c13-10-5-6-12(15-8-10)11-4-2-1-3-9(11)7-14/h1-4,10,12,15H,5-6,8H2
InChIKeyBWSPYMMBRKZOKJ-UHFFFAOYSA-N
XLogP2.75
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.15
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromopiperidin-2-yl)benzonitrile?
The IUPAC name of 2-(5-bromopiperidin-2-yl)benzonitrile (CID 141477384) is 2-(5-bromopiperidin-2-yl)benzonitrile.
What is the SMILES notation for 2-(5-bromopiperidin-2-yl)benzonitrile?
The canonical SMILES for 2-(5-bromopiperidin-2-yl)benzonitrile is N#Cc1ccccc1C1CCC(Br)CN1.
What is the InChIKey of 2-(5-bromopiperidin-2-yl)benzonitrile?
The InChIKey is BWSPYMMBRKZOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2/c13-10-5-6-12(15-8-10)11-4-2-1-3-9(11)7-14/h1-4,10,12,15H,5-6,8H2.
What are the key properties of 2-(5-bromopiperidin-2-yl)benzonitrile?
2-(5-bromopiperidin-2-yl)benzonitrile has a molecular weight of 265.15 g/mol, XLogP of 2.75, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromopiperidin-2-yl)benzonitrile is sourced from PubChem (CID 141477384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).