5-bromo-5-pyrazin-2-ylpentanenitrile

C9H10BrN3 — CID 70549752

IUPAC5-bromo-5-pyrazin-2-ylpentanenitrile
SMILESN#CCCCC(Br)c1cnccn1
InChIInChI=1S/C9H10BrN3/c10-8(3-1-2-4-11)9-7-12-5-6-13-9/h5-8H,1-3H2
InChIKeyBGFIKLOIKFKKOC-UHFFFAOYSA-N
MW240.10 g/mol
LogP2.61
Rot. Bonds4

About 5-bromo-5-pyrazin-2-ylpentanenitrile

5-bromo-5-pyrazin-2-ylpentanenitrile (PubChem CID 70549752) has the molecular formula C9H10BrN3 and a molecular weight of 240.10 g/mol. Its IUPAC name is 5-bromo-5-pyrazin-2-ylpentanenitrile.

Molecular Properties

Compound Name5-bromo-5-pyrazin-2-ylpentanenitrile
PubChem CID70549752
Molecular FormulaC9H10BrN3
Molecular Weight240.10 g/mol
Exact Mass239.01
IUPAC Name5-bromo-5-pyrazin-2-ylpentanenitrile
SMILESN#CCCCC(Br)c1cnccn1
InChIInChI=1S/C9H10BrN3/c10-8(3-1-2-4-11)9-7-12-5-6-13-9/h5-8H,1-3H2
InChIKeyBGFIKLOIKFKKOC-UHFFFAOYSA-N
XLogP2.61
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.10
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-bromo-5-pyrazin-2-ylpentanenitrile 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 5-bromo-5-pyrazin-2-ylpentanenitrile?
The IUPAC name of 5-bromo-5-pyrazin-2-ylpentanenitrile (CID 70549752) is 5-bromo-5-pyrazin-2-ylpentanenitrile.
What is the SMILES notation for 5-bromo-5-pyrazin-2-ylpentanenitrile?
The canonical SMILES for 5-bromo-5-pyrazin-2-ylpentanenitrile is N#CCCCC(Br)c1cnccn1.
What is the InChIKey of 5-bromo-5-pyrazin-2-ylpentanenitrile?
The InChIKey is BGFIKLOIKFKKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrN3/c10-8(3-1-2-4-11)9-7-12-5-6-13-9/h5-8H,1-3H2.
What are the key properties of 5-bromo-5-pyrazin-2-ylpentanenitrile?
5-bromo-5-pyrazin-2-ylpentanenitrile has a molecular weight of 240.10 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-5-pyrazin-2-ylpentanenitrile is sourced from PubChem (CID 70549752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).