7-nitro-2H-isoquinolin-1-one
CAS No.：
Cat. No.: SC23523
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Product Name :7-nitro-2H-isoquinolin-1-one
Cat. No.: :SC23523
Purity / Specification :—
CAS No. :20141-83-7
MDL No. :MFCD15526743
Molecular Formula :C9H6N2O3
LogP :1.20
Molecular Weight :190.16
TPSA :74.9
Category :Building Blocks
HSN Code :—
SMILES Code :O=[N+]([O-])c1ccc2ccnc(O)c2c1
Melting Point :—
InChI Key : :YJZDQXBQGAXXGP-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✓ 190.2 Da
LogP ≤ 5✓ 1.20
HBD ≤ 5✓ 1
HBA ≤ 10✓ 3
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i75/100
Good drug-like profile
Predicted LogP
i1.20log units
Optimal range (0–3)
CNS Permeability
iClark model · J Pharm Sci, 1999
CNS± borderline
TPSA 74.9Ų · 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.