4-cyano-3-nitrobenzoic acid
CAS No.：
Cat. No.: SC19064
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Product Name :4-cyano-3-nitrobenzoic acid
Cat. No.: :SC19064
Purity / Specification :—
CAS No. :153775-42-9
MDL No. :MFCD16876894
Molecular Formula :C8H4N2O4
LogP :1.50
Molecular Weight :192.13
TPSA :107.0
Category :Building Blocks
HSN Code :—
SMILES Code :N#Cc1ccc(C(=O)O)cc1[N+](=O)[O-]
Melting Point :—
InChI Key : :JVPRJKPSKHSUDO-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✓ 192.1 Da
LogP ≤ 5✓ 1.50
HBD ≤ 5✓ 1
HBA ≤ 10✓ 5
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i68/100
Moderate — typical building block
Predicted LogP
i1.50log units
Optimal range (0–3)
CNS Permeability
iClark model · J Pharm Sci, 1999
CNS− unlikely
TPSA 107.0Ų · 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.