3-bromo-5-pyridin-2-ylpyridine;5-pyridin-2-ylpyridine-3-carbonitrile

C21H14BrN5 — CID 67550570

IUPAC3-bromo-5-pyridin-2-ylpyridine;5-pyridin-2-ylpyridine-3-carbonitrile
SMILESBrc1cncc(-c2ccccn2)c1.N#Cc1cncc(-c2ccccn2)c1
InChIInChI=1S/C11H7N3.C10H7BrN2/c12-6-9-5-10(8-13-7-9)11-3-1-2-4-14-11;11-9-5-8(6-12-7-9)10-3-1-2-4-13-10/h1-5,7-8H;1-7H
InChIKeyDHCYLKDCSNAJHT-UHFFFAOYSA-N
MW416.28 g/mol
LogP4.92
Rot. Bonds2

About 3-bromo-5-pyridin-2-ylpyridine;5-pyridin-2-ylpyridine-3-carbonitrile

3-bromo-5-pyridin-2-ylpyridine;5-pyridin-2-ylpyridine-3-carbonitrile (PubChem CID 67550570) has the molecular formula C21H14BrN5 and a molecular weight of 416.28 g/mol. Its IUPAC name is 3-bromo-5-pyridin-2-ylpyridine;5-pyridin-2-ylpyridine-3-carbonitrile.

Molecular Properties

Compound Name3-bromo-5-pyridin-2-ylpyridine;5-pyridin-2-ylpyridine-3-carbonitrile
PubChem CID67550570
Molecular FormulaC21H14BrN5
Molecular Weight416.28 g/mol
Exact Mass415.04
IUPAC Name3-bromo-5-pyridin-2-ylpyridine;5-pyridin-2-ylpyridine-3-carbonitrile
SMILESBrc1cncc(-c2ccccn2)c1.N#Cc1cncc(-c2ccccn2)c1
InChIInChI=1S/C11H7N3.C10H7BrN2/c12-6-9-5-10(8-13-7-9)11-3-1-2-4-14-11;11-9-5-8(6-12-7-9)10-3-1-2-4-13-10/h1-5,7-8H;1-7H
InChIKeyDHCYLKDCSNAJHT-UHFFFAOYSA-N
XLogP4.92
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.28
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-bromo-5-pyridin-2-ylpyridine;5-pyridin-2-ylpyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-pyridin-2-ylpyridine;5-pyridin-2-ylpyridine-3-carbonitrile?
The IUPAC name of 3-bromo-5-pyridin-2-ylpyridine;5-pyridin-2-ylpyridine-3-carbonitrile (CID 67550570) is 3-bromo-5-pyridin-2-ylpyridine;5-pyridin-2-ylpyridine-3-carbonitrile.
What is the SMILES notation for 3-bromo-5-pyridin-2-ylpyridine;5-pyridin-2-ylpyridine-3-carbonitrile?
The canonical SMILES for 3-bromo-5-pyridin-2-ylpyridine;5-pyridin-2-ylpyridine-3-carbonitrile is Brc1cncc(-c2ccccn2)c1.N#Cc1cncc(-c2ccccn2)c1.
What is the InChIKey of 3-bromo-5-pyridin-2-ylpyridine;5-pyridin-2-ylpyridine-3-carbonitrile?
The InChIKey is DHCYLKDCSNAJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N3.C10H7BrN2/c12-6-9-5-10(8-13-7-9)11-3-1-2-4-14-11;11-9-5-8(6-12-7-9)10-3-1-2-4-13-10/h1-5,7-8H;1-7H.
What are the key properties of 3-bromo-5-pyridin-2-ylpyridine;5-pyridin-2-ylpyridine-3-carbonitrile?
3-bromo-5-pyridin-2-ylpyridine;5-pyridin-2-ylpyridine-3-carbonitrile has a molecular weight of 416.28 g/mol, XLogP of 4.92, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-pyridin-2-ylpyridine;5-pyridin-2-ylpyridine-3-carbonitrile is sourced from PubChem (CID 67550570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).