2-[6-(2-bromoethyl)-3-pyridinyl]benzonitrile

C14H11BrN2 — CID 174666708

IUPAC2-[6-(2-bromoethyl)-3-pyridinyl]benzonitrile
SMILESN#Cc1ccccc1-c1ccc(CCBr)nc1
InChIInChI=1S/C14H11BrN2/c15-8-7-13-6-5-12(10-17-13)14-4-2-1-3-11(14)9-16/h1-6,10H,7-8H2
InChIKeyIPBRJMGZTDIBLJ-UHFFFAOYSA-N
MW287.16 g/mol
LogP3.56
Rot. Bonds3

About 2-[6-(2-bromoethyl)-3-pyridinyl]benzonitrile

2-[6-(2-bromoethyl)-3-pyridinyl]benzonitrile (PubChem CID 174666708) has the molecular formula C14H11BrN2 and a molecular weight of 287.16 g/mol. Its IUPAC name is 2-[6-(2-bromoethyl)-3-pyridinyl]benzonitrile.

Molecular Properties

Compound Name2-[6-(2-bromoethyl)-3-pyridinyl]benzonitrile
PubChem CID174666708
Molecular FormulaC14H11BrN2
Molecular Weight287.16 g/mol
Exact Mass286.01
IUPAC Name2-[6-(2-bromoethyl)-3-pyridinyl]benzonitrile
SMILESN#Cc1ccccc1-c1ccc(CCBr)nc1
InChIInChI=1S/C14H11BrN2/c15-8-7-13-6-5-12(10-17-13)14-4-2-1-3-11(14)9-16/h1-6,10H,7-8H2
InChIKeyIPBRJMGZTDIBLJ-UHFFFAOYSA-N
XLogP3.56
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.16
LogP ≤ 53.56
H-Bond Donors ≤ 50
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-[6-(2-bromoethyl)-3-pyridinyl]benzonitrile?
The IUPAC name of 2-[6-(2-bromoethyl)-3-pyridinyl]benzonitrile (CID 174666708) is 2-[6-(2-bromoethyl)-3-pyridinyl]benzonitrile.
What is the SMILES notation for 2-[6-(2-bromoethyl)-3-pyridinyl]benzonitrile?
The canonical SMILES for 2-[6-(2-bromoethyl)-3-pyridinyl]benzonitrile is N#Cc1ccccc1-c1ccc(CCBr)nc1.
What is the InChIKey of 2-[6-(2-bromoethyl)-3-pyridinyl]benzonitrile?
The InChIKey is IPBRJMGZTDIBLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2/c15-8-7-13-6-5-12(10-17-13)14-4-2-1-3-11(14)9-16/h1-6,10H,7-8H2.
What are the key properties of 2-[6-(2-bromoethyl)-3-pyridinyl]benzonitrile?
2-[6-(2-bromoethyl)-3-pyridinyl]benzonitrile has a molecular weight of 287.16 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2-bromoethyl)-3-pyridinyl]benzonitrile is sourced from PubChem (CID 174666708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).