Nimetazepam

C₁₆H₁₃N₃O₃ — CID 4496

About Nimetazepam

Nimetazepam (PubChem CID 4496) has the molecular formula C₁₆H₁₃N₃O₃ and a molecular weight of 295.30 g/mol. Its IUPAC name is 1-methyl-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one.

Molecular Properties

• Compound Name: Nimetazepam
• PubChem CID: 4496
• Molecular Formula: C₁₆H₁₃N₃O₃
• Molecular Weight: 295.30 g/mol
• Exact Mass: 295.10
• IUPAC Name: 1-methyl-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one
• SMILES: CN1C(=O)CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc21
• InChI: InChI=1S/C16H13N3O3/c1-18-14-8-7-12(19(21)22)9-13(14)16(17-10-15(18)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3
• InChIKey: GWUSZQUVEVMBPI-UHFFFAOYSA-N
• XLogP: 2.41
• TPSA: 75.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	295.30
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	0
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 Nimetazepam?

The IUPAC name of Nimetazepam (CID 4496) is 1-methyl-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one.

What is the SMILES notation for Nimetazepam?

The canonical SMILES for Nimetazepam is CN1C(=O)CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc21.

What is the InChIKey of Nimetazepam?

The InChIKey is GWUSZQUVEVMBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3/c1-18-14-8-7-12(19(21)22)9-13(14)16(17-10-15(18)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3.

What are the key properties of Nimetazepam?

Nimetazepam has a molecular weight of 295.30 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Nimetazepam is sourced from PubChem (CID 4496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 4496 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 1936 — approved-drug record (CC BY-SA 4.0)

How this page is built: methodology · editorial policy & corrections.