2-(8-bromo-3-chloroisoquinolin-5-yl)propanenitrile

C12H8BrClN2 — CID 170554262

IUPAC2-(8-bromo-3-chloroisoquinolin-5-yl)propanenitrile
SMILESCC(C#N)c1ccc(Br)c2cnc(Cl)cc12
InChIInChI=1S/C12H8BrClN2/c1-7(5-15)8-2-3-11(13)10-6-16-12(14)4-9(8)10/h2-4,6-7H,1H3
InChIKeyZIULWVUYKOFFTM-UHFFFAOYSA-N
MW295.57 g/mol
LogP4.28
Rot. Bonds1

About 2-(8-bromo-3-chloroisoquinolin-5-yl)propanenitrile

2-(8-bromo-3-chloroisoquinolin-5-yl)propanenitrile (PubChem CID 170554262) has the molecular formula C12H8BrClN2 and a molecular weight of 295.57 g/mol. Its IUPAC name is 2-(8-bromo-3-chloroisoquinolin-5-yl)propanenitrile.

Molecular Properties

Compound Name2-(8-bromo-3-chloroisoquinolin-5-yl)propanenitrile
PubChem CID170554262
Molecular FormulaC12H8BrClN2
Molecular Weight295.57 g/mol
Exact Mass293.96
IUPAC Name2-(8-bromo-3-chloroisoquinolin-5-yl)propanenitrile
SMILESCC(C#N)c1ccc(Br)c2cnc(Cl)cc12
InChIInChI=1S/C12H8BrClN2/c1-7(5-15)8-2-3-11(13)10-6-16-12(14)4-9(8)10/h2-4,6-7H,1H3
InChIKeyZIULWVUYKOFFTM-UHFFFAOYSA-N
XLogP4.28
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.57
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(8-bromo-3-chloroisoquinolin-5-yl)propanenitrile?
The IUPAC name of 2-(8-bromo-3-chloroisoquinolin-5-yl)propanenitrile (CID 170554262) is 2-(8-bromo-3-chloroisoquinolin-5-yl)propanenitrile.
What is the SMILES notation for 2-(8-bromo-3-chloroisoquinolin-5-yl)propanenitrile?
The canonical SMILES for 2-(8-bromo-3-chloroisoquinolin-5-yl)propanenitrile is CC(C#N)c1ccc(Br)c2cnc(Cl)cc12.
What is the InChIKey of 2-(8-bromo-3-chloroisoquinolin-5-yl)propanenitrile?
The InChIKey is ZIULWVUYKOFFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrClN2/c1-7(5-15)8-2-3-11(13)10-6-16-12(14)4-9(8)10/h2-4,6-7H,1H3.
What are the key properties of 2-(8-bromo-3-chloroisoquinolin-5-yl)propanenitrile?
2-(8-bromo-3-chloroisoquinolin-5-yl)propanenitrile has a molecular weight of 295.57 g/mol, XLogP of 4.28, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-bromo-3-chloroisoquinolin-5-yl)propanenitrile is sourced from PubChem (CID 170554262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).