2-[(5-chloropyrazin-2-yl)methyl]isoindole-1,3-dione

C13H8ClN3O2 — CID 103054453

IUPAC2-[(5-chloropyrazin-2-yl)methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1cnc(Cl)cn1
InChIInChI=1S/C13H8ClN3O2/c14-11-6-15-8(5-16-11)7-17-12(18)9-3-1-2-4-10(9)13(17)19/h1-6H,7H2
InChIKeyAPXSTFBACNHTGV-UHFFFAOYSA-N
MW273.68 g/mol
LogP1.93
Rot. Bonds2

About 2-[(5-chloropyrazin-2-yl)methyl]isoindole-1,3-dione

2-[(5-chloropyrazin-2-yl)methyl]isoindole-1,3-dione (PubChem CID 103054453) has the molecular formula C13H8ClN3O2 and a molecular weight of 273.68 g/mol. Its IUPAC name is 2-[(5-chloropyrazin-2-yl)methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(5-chloropyrazin-2-yl)methyl]isoindole-1,3-dione
PubChem CID103054453
Molecular FormulaC13H8ClN3O2
Molecular Weight273.68 g/mol
Exact Mass273.03
IUPAC Name2-[(5-chloropyrazin-2-yl)methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1cnc(Cl)cn1
InChIInChI=1S/C13H8ClN3O2/c14-11-6-15-8(5-16-11)7-17-12(18)9-3-1-2-4-10(9)13(17)19/h1-6H,7H2
InChIKeyAPXSTFBACNHTGV-UHFFFAOYSA-N
XLogP1.93
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.68
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(5-chloropyrazin-2-yl)methyl]isoindole-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-chloropyrazin-2-yl)methyl]isoindole-1,3-dione?
The IUPAC name of 2-[(5-chloropyrazin-2-yl)methyl]isoindole-1,3-dione (CID 103054453) is 2-[(5-chloropyrazin-2-yl)methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(5-chloropyrazin-2-yl)methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(5-chloropyrazin-2-yl)methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1Cc1cnc(Cl)cn1.
What is the InChIKey of 2-[(5-chloropyrazin-2-yl)methyl]isoindole-1,3-dione?
The InChIKey is APXSTFBACNHTGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClN3O2/c14-11-6-15-8(5-16-11)7-17-12(18)9-3-1-2-4-10(9)13(17)19/h1-6H,7H2.
What are the key properties of 2-[(5-chloropyrazin-2-yl)methyl]isoindole-1,3-dione?
2-[(5-chloropyrazin-2-yl)methyl]isoindole-1,3-dione has a molecular weight of 273.68 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloropyrazin-2-yl)methyl]isoindole-1,3-dione is sourced from PubChem (CID 103054453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).