1-oxo-2,3-dihydroisoindole-5-carbonitrile
CAS No.：
Cat. No.: SC24557
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Product Name :1-oxo-2,3-dihydroisoindole-5-carbonitrile
Cat. No.: :SC24557
Purity / Specification :—
CAS No. :1261869-76-4
MDL No. :MFCD1292485
Molecular Formula :C9H6N2O
LogP :0.50
Molecular Weight :158.16
TPSA :52.9
Category :Building Blocks
HSN Code :—
SMILES Code :N#Cc1ccc2c(c1)CNC2=O
Melting Point :—
InChI Key : :BLPWHFXOHFISJT-UHFFFAOYSA-N
Boiling Point :No data available
Application Note
AI GeneratedGenerated by AI. Verify before use in regulatory documents.
Lipinski & ADMET Properties
Computational estimateLipinski Rule of 5
iMW ≤ 500 Da✓ 158.2 Da
LogP ≤ 5✓ 0.50
HBD ≤ 5✓ 1
HBA ≤ 10✓ 2
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i62/100
Moderate — typical building block
Predicted LogP
i0.50log units
Optimal range (0–3)
CNS Permeability
iClark model · J Pharm Sci, 1999
CNS+ likely
TPSA 52.9Ų · Threshold: <60 CNS+ · 60–90 CNS± · >90 CNS−
Requires experimental confirmation.
⚠ These are computational estimates based on Lipinski & Veber physicochemical rules. They are not validated ADMET predictions and must not be used for clinical, regulatory, or safety decisions. For research use only.