2-(5-bromo-2-pyridinyl)-4H-isoquinoline-1,3-dione

C14H9BrN2O2 — CID 4002162

IUPAC2-(5-bromo-2-pyridinyl)-4H-isoquinoline-1,3-dione
SMILESO=C1Cc2ccccc2C(=O)N1c1ccc(Br)cn1
InChIInChI=1S/C14H9BrN2O2/c15-10-5-6-12(16-8-10)17-13(18)7-9-3-1-2-4-11(9)14(17)19/h1-6,8H,7H2
InChIKeyYPISVTOYVNPWFA-UHFFFAOYSA-N
MW317.14 g/mol
LogP2.57
Rot. Bonds1

About 2-(5-bromo-2-pyridinyl)-4H-isoquinoline-1,3-dione

2-(5-bromo-2-pyridinyl)-4H-isoquinoline-1,3-dione (PubChem CID 4002162) has the molecular formula C14H9BrN2O2 and a molecular weight of 317.14 g/mol. Its IUPAC name is 2-(5-bromo-2-pyridinyl)-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-(5-bromo-2-pyridinyl)-4H-isoquinoline-1,3-dione
PubChem CID4002162
Molecular FormulaC14H9BrN2O2
Molecular Weight317.14 g/mol
Exact Mass315.98
IUPAC Name2-(5-bromo-2-pyridinyl)-4H-isoquinoline-1,3-dione
SMILESO=C1Cc2ccccc2C(=O)N1c1ccc(Br)cn1
InChIInChI=1S/C14H9BrN2O2/c15-10-5-6-12(16-8-10)17-13(18)7-9-3-1-2-4-11(9)14(17)19/h1-6,8H,7H2
InChIKeyYPISVTOYVNPWFA-UHFFFAOYSA-N
XLogP2.57
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.14
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(5-bromo-2-pyridinyl)-4H-isoquinoline-1,3-dione 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 2-(5-bromo-2-pyridinyl)-4H-isoquinoline-1,3-dione?
The IUPAC name of 2-(5-bromo-2-pyridinyl)-4H-isoquinoline-1,3-dione (CID 4002162) is 2-(5-bromo-2-pyridinyl)-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 2-(5-bromo-2-pyridinyl)-4H-isoquinoline-1,3-dione?
The canonical SMILES for 2-(5-bromo-2-pyridinyl)-4H-isoquinoline-1,3-dione is O=C1Cc2ccccc2C(=O)N1c1ccc(Br)cn1.
What is the InChIKey of 2-(5-bromo-2-pyridinyl)-4H-isoquinoline-1,3-dione?
The InChIKey is YPISVTOYVNPWFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrN2O2/c15-10-5-6-12(16-8-10)17-13(18)7-9-3-1-2-4-11(9)14(17)19/h1-6,8H,7H2.
What are the key properties of 2-(5-bromo-2-pyridinyl)-4H-isoquinoline-1,3-dione?
2-(5-bromo-2-pyridinyl)-4H-isoquinoline-1,3-dione has a molecular weight of 317.14 g/mol, XLogP of 2.57, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-pyridinyl)-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 4002162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).