7-azido-3H-quinazolin-4-one

C₈H₅N₅O — CID 135788475

About 7-azido-3H-quinazolin-4-one

7-azido-3H-quinazolin-4-one (PubChem CID 135788475) has the molecular formula C₈H₅N₅O and a molecular weight of 187.16 g/mol. Its IUPAC name is 7-azido-3H-quinazolin-4-one.

Molecular Properties

• Compound Name: 7-azido-3H-quinazolin-4-one
• PubChem CID: 135788475
• Molecular Formula: C₈H₅N₅O
• Molecular Weight: 187.16 g/mol
• Exact Mass: 187.05
• IUPAC Name: 7-azido-3H-quinazolin-4-one
• SMILES: [N-]=[N+]=Nc1ccc2c(=O)[nH]cnc2c1
• InChI: InChI=1S/C8H5N5O/c9-13-12-5-1-2-6-7(3-5)10-4-11-8(6)14/h1-4H,(H,10,11,14)
• InChIKey: SPKGMANCFQFUGS-UHFFFAOYSA-N
• XLogP: 1.86
• TPSA: 94.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	187.16
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-azido-3H-quinazolin-4-one?

The IUPAC name of 7-azido-3H-quinazolin-4-one (CID 135788475) is 7-azido-3H-quinazolin-4-one.

What is the SMILES notation for 7-azido-3H-quinazolin-4-one?

The canonical SMILES for 7-azido-3H-quinazolin-4-one is [N-]=[N+]=Nc1ccc2c(=O)[nH]cnc2c1.

What is the InChIKey of 7-azido-3H-quinazolin-4-one?

The InChIKey is SPKGMANCFQFUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5N5O/c9-13-12-5-1-2-6-7(3-5)10-4-11-8(6)14/h1-4H,(H,10,11,14).

What are the key properties of 7-azido-3H-quinazolin-4-one?

7-azido-3H-quinazolin-4-one has a molecular weight of 187.16 g/mol, XLogP of 1.86, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-azido-3H-quinazolin-4-one is sourced from PubChem (CID 135788475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135788475 — identifiers, structure, computed properties (public domain)

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