2-bromo-2-(1,2-dimethylpropan-2-ylidene)propanenitrile

CAS No.：

Cat. No.: SC251654

Available on Request

Price on Request

Bulk Inquiry

Product Name :2-bromo-2-(1,2-dimethylpropan-2-ylidene)propanenitrile

Cat. No.: :SC251654

Purity / Specification :—

CAS No. :1368343-77-4

MDL No. :—

Molecular Formula :C₈H₇BrN₂

LogP :2.33

Molecular Weight :211.06

TPSA :36.7

Category :Drug Discovery

HSN Code :—

SMILES Code :Cc1nc(C)c(C#N)cc1Br

Melting Point :—

InChI Key : :MFJVWKQSMBZKAK-UHFFFAOYSA-N

Boiling Point :No data available

Application Note

AI Generated

Generated by AI. Verify before use in regulatory documents.

Lipinski & ADMET Properties

Computational estimate

Lipinski Rule of 5

✓ PASS

MW ≤ 500 Da✓ 211.1 Da

LogP ≤ 5✓ 2.33

HBD ≤ 5✓ 0

HBA ≤ 10✓ 2

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

77/100

Good drug-like profile

Predicted LogP

2.33log units

Optimal range (0–3)

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS+ likely

TPSA 36.7Å² · 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.