1-cyclopropyl-4-nitrobenzene
CAS No.：
Cat. No.: SC23376
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Product Name :1-cyclopropyl-4-nitrobenzene
Cat. No.: :SC23376
Purity / Specification :—
CAS No. :6921-44-4
MDL No. :MFCD11111752
Molecular Formula :C9H9NO2
LogP :2.90
Molecular Weight :163.18
TPSA :45.8
Category :Building Blocks
HSN Code :—
SMILES Code :O=[N+]([O-])c1ccc(C2CC2)cc1
Melting Point :—
InChI Key : :NWKFTTYCSJGVPB-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✓ 163.2 Da
LogP ≤ 5✓ 2.90
HBD ≤ 5✓ 0
HBA ≤ 10✓ 2
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i71/100
Good drug-like profile
Predicted LogP
i2.90log units
Optimal range (0–3)
CNS Permeability
iClark model · J Pharm Sci, 1999
CNS+ likely
TPSA 45.8Ų · 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.