3-[(4-nitrophenyl)sulfanylmethyl]-4-oxa-1-azabicyclo[3.2.0]heptan-7-one

C₁₂H₁₂N₂O₄S — CID 152768725

About 3-[(4-nitrophenyl)sulfanylmethyl]-4-oxa-1-azabicyclo[3.2.0]heptan-7-one

3-[(4-nitrophenyl)sulfanylmethyl]-4-oxa-1-azabicyclo[3.2.0]heptan-7-one (PubChem CID 152768725) has the molecular formula C₁₂H₁₂N₂O₄S and a molecular weight of 280.31 g/mol. Its IUPAC name is 3-[(4-nitrophenyl)sulfanylmethyl]-4-oxa-1-azabicyclo[3.2.0]heptan-7-one.

Molecular Properties

• Compound Name: 3-[(4-nitrophenyl)sulfanylmethyl]-4-oxa-1-azabicyclo[3.2.0]heptan-7-one
• PubChem CID: 152768725
• Molecular Formula: C₁₂H₁₂N₂O₄S
• Molecular Weight: 280.31 g/mol
• Exact Mass: 280.05
• IUPAC Name: 3-[(4-nitrophenyl)sulfanylmethyl]-4-oxa-1-azabicyclo[3.2.0]heptan-7-one
• SMILES: O=C1CC2OC(CSc3ccc([N+](=O)[O-])cc3)CN12
• InChI: InChI=1S/C12H12N2O4S/c15-11-5-12-13(11)6-9(18-12)7-19-10-3-1-8(2-4-10)14(16)17/h1-4,9,12H,5-7H2
• InChIKey: CBYPESDZAYPKEK-UHFFFAOYSA-N
• XLogP: 1.64
• TPSA: 72.68 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	280.31
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 3-[(4-nitrophenyl)sulfanylmethyl]-4-oxa-1-azabicyclo[3.2.0]heptan-7-one?

The IUPAC name of 3-[(4-nitrophenyl)sulfanylmethyl]-4-oxa-1-azabicyclo[3.2.0]heptan-7-one (CID 152768725) is 3-[(4-nitrophenyl)sulfanylmethyl]-4-oxa-1-azabicyclo[3.2.0]heptan-7-one.

What is the SMILES notation for 3-[(4-nitrophenyl)sulfanylmethyl]-4-oxa-1-azabicyclo[3.2.0]heptan-7-one?

The canonical SMILES for 3-[(4-nitrophenyl)sulfanylmethyl]-4-oxa-1-azabicyclo[3.2.0]heptan-7-one is O=C1CC2OC(CSc3ccc([N+](=O)[O-])cc3)CN12.

What is the InChIKey of 3-[(4-nitrophenyl)sulfanylmethyl]-4-oxa-1-azabicyclo[3.2.0]heptan-7-one?

The InChIKey is CBYPESDZAYPKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4S/c15-11-5-12-13(11)6-9(18-12)7-19-10-3-1-8(2-4-10)14(16)17/h1-4,9,12H,5-7H2.

What are the key properties of 3-[(4-nitrophenyl)sulfanylmethyl]-4-oxa-1-azabicyclo[3.2.0]heptan-7-one?

3-[(4-nitrophenyl)sulfanylmethyl]-4-oxa-1-azabicyclo[3.2.0]heptan-7-one has a molecular weight of 280.31 g/mol, XLogP of 1.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-nitrophenyl)sulfanylmethyl]-4-oxa-1-azabicyclo[3.2.0]heptan-7-one is sourced from PubChem (CID 152768725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 152768725 — identifiers, structure, computed properties (public domain)

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