Clonazepam

C₁₅H₁₀ClN₃O₃ — CID 2802

About Clonazepam

Clonazepam (PubChem CID 2802) has the molecular formula C₁₅H₁₀ClN₃O₃ and a molecular weight of 315.72 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

• Compound Name: Clonazepam
• PubChem CID: 2802
• Molecular Formula: C₁₅H₁₀ClN₃O₃
• Molecular Weight: 315.72 g/mol
• Exact Mass: 315.04
• IUPAC Name: 5-(2-chlorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one
• SMILES: O=C1CN=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2N1
• InChI: InChI=1S/C15H10ClN3O3/c16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15/h1-7H,8H2,(H,18,20)
• InChIKey: DGBIGWXXNGSACT-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 84.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	315.72
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Clonazepam?

The IUPAC name of Clonazepam (CID 2802) is 5-(2-chlorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one.

What is the SMILES notation for Clonazepam?

The canonical SMILES for Clonazepam is O=C1CN=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2N1.

What is the InChIKey of Clonazepam?

The InChIKey is DGBIGWXXNGSACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClN3O3/c16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15/h1-7H,8H2,(H,18,20).

What are the key properties of Clonazepam?

Clonazepam has a molecular weight of 315.72 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Clonazepam is sourced from PubChem (CID 2802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 2802 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 703 — approved-drug record (CC BY-SA 4.0)

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