(6S)-5-chloro-1-azabicyclo[4.2.0]oct-2-en-8-one

C₇H₈ClNO — CID 151918156

About (6S)-5-chloro-1-azabicyclo[4.2.0]oct-2-en-8-one

(6S)-5-chloro-1-azabicyclo[4.2.0]oct-2-en-8-one (PubChem CID 151918156) has the molecular formula C₇H₈ClNO and a molecular weight of 157.60 g/mol. Its IUPAC name is (6S)-5-chloro-1-azabicyclo[4.2.0]oct-2-en-8-one.

Molecular Properties

• Compound Name: (6S)-5-chloro-1-azabicyclo[4.2.0]oct-2-en-8-one
• PubChem CID: 151918156
• Molecular Formula: C₇H₈ClNO
• Molecular Weight: 157.60 g/mol
• Exact Mass: 157.03
• IUPAC Name: (6S)-5-chloro-1-azabicyclo[4.2.0]oct-2-en-8-one
• SMILES: O=C1C[C@H]2C(Cl)CC=CN12
• InChI: InChI=1S/C7H8ClNO/c8-5-2-1-3-9-6(5)4-7(9)10/h1,3,5-6H,2,4H2/t5?,6-/m0/s1
• InChIKey: SWEVHRYQFLZELA-GDVGLLTNSA-N
• XLogP: 1.11
• TPSA: 20.31 Ų
• H-Bond Acceptors: 1
• Heavy Atoms: 10
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	157.60
LogP ≤ 5	1.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-5-chloro-1-azabicyclo[4.2.0]oct-2-en-8-one?

The IUPAC name of (6S)-5-chloro-1-azabicyclo[4.2.0]oct-2-en-8-one (CID 151918156) is (6S)-5-chloro-1-azabicyclo[4.2.0]oct-2-en-8-one.

What is the SMILES notation for (6S)-5-chloro-1-azabicyclo[4.2.0]oct-2-en-8-one?

The canonical SMILES for (6S)-5-chloro-1-azabicyclo[4.2.0]oct-2-en-8-one is O=C1C[C@H]2C(Cl)CC=CN12.

What is the InChIKey of (6S)-5-chloro-1-azabicyclo[4.2.0]oct-2-en-8-one?

The InChIKey is SWEVHRYQFLZELA-GDVGLLTNSA-N. The full InChI is InChI=1S/C7H8ClNO/c8-5-2-1-3-9-6(5)4-7(9)10/h1,3,5-6H,2,4H2/t5?,6-/m0/s1.

What are the key properties of (6S)-5-chloro-1-azabicyclo[4.2.0]oct-2-en-8-one?

(6S)-5-chloro-1-azabicyclo[4.2.0]oct-2-en-8-one has a molecular weight of 157.60 g/mol, XLogP of 1.11, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-5-chloro-1-azabicyclo[4.2.0]oct-2-en-8-one is sourced from PubChem (CID 151918156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 151918156 — identifiers, structure, computed properties (public domain)

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