Clorazepate

C₁₆H₁₁ClN₂O₃ — CID 2809

About Clorazepate

Clorazepate (PubChem CID 2809) has the molecular formula C₁₆H₁₁ClN₂O₃ and a molecular weight of 314.73 g/mol. Its IUPAC name is 7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepine-3-carboxylic acid.

Molecular Properties

• Compound Name: Clorazepate
• PubChem CID: 2809
• Molecular Formula: C₁₆H₁₁ClN₂O₃
• Molecular Weight: 314.73 g/mol
• Exact Mass: 314.05
• IUPAC Name: 7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepine-3-carboxylic acid
• SMILES: O=C(O)C1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O
• InChI: InChI=1S/C16H11ClN2O3/c17-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)19-14(16(21)22)15(20)18-12/h1-8,14H,(H,18,20)(H,21,22)
• InChIKey: XDDJGVMJFWAHJX-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 78.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	314.73
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Clorazepate?

The IUPAC name of Clorazepate (CID 2809) is 7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepine-3-carboxylic acid.

What is the SMILES notation for Clorazepate?

The canonical SMILES for Clorazepate is O=C(O)C1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O.

What is the InChIKey of Clorazepate?

The InChIKey is XDDJGVMJFWAHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN2O3/c17-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)19-14(16(21)22)15(20)18-12/h1-8,14H,(H,18,20)(H,21,22).

What are the key properties of Clorazepate?

Clorazepate has a molecular weight of 314.73 g/mol, XLogP of 2.58, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Clorazepate is sourced from PubChem (CID 2809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 2809 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 711 — approved-drug record (CC BY-SA 4.0)

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