(1S,6R)-7-azabicyclo[4.2.0]oct-3-en-8-one

C7H9NO — CID 6932379

IUPAC(1S,6R)-7-azabicyclo[4.2.0]oct-3-en-8-one
SMILESO=C1N[C@@H]2CC=CC[C@H]12
InChIInChI=1S/C7H9NO/c9-7-5-3-1-2-4-6(5)8-7/h1-2,5-6H,3-4H2,(H,8,9)/t5-,6+/m0/s1
InChIKeyIHROAFZNBVGGFN-NTSWFWBYSA-N
MW123.15 g/mol
LogP0.45
Rot. Bonds

About (1S,6R)-7-azabicyclo[4.2.0]oct-3-en-8-one

(1S,6R)-7-azabicyclo[4.2.0]oct-3-en-8-one (PubChem CID 6932379) has the molecular formula C7H9NO and a molecular weight of 123.15 g/mol. Its IUPAC name is (1S,6R)-7-azabicyclo[4.2.0]oct-3-en-8-one.

Molecular Properties

Compound Name(1S,6R)-7-azabicyclo[4.2.0]oct-3-en-8-one
PubChem CID6932379
Molecular FormulaC7H9NO
Molecular Weight123.15 g/mol
Exact Mass123.07
IUPAC Name(1S,6R)-7-azabicyclo[4.2.0]oct-3-en-8-one
SMILESO=C1N[C@@H]2CC=CC[C@H]12
InChIInChI=1S/C7H9NO/c9-7-5-3-1-2-4-6(5)8-7/h1-2,5-6H,3-4H2,(H,8,9)/t5-,6+/m0/s1
InChIKeyIHROAFZNBVGGFN-NTSWFWBYSA-N
XLogP0.45
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.15
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,6R)-7-azabicyclo[4.2.0]oct-3-en-8-one?
The IUPAC name of (1S,6R)-7-azabicyclo[4.2.0]oct-3-en-8-one (CID 6932379) is (1S,6R)-7-azabicyclo[4.2.0]oct-3-en-8-one.
What is the SMILES notation for (1S,6R)-7-azabicyclo[4.2.0]oct-3-en-8-one?
The canonical SMILES for (1S,6R)-7-azabicyclo[4.2.0]oct-3-en-8-one is O=C1N[C@@H]2CC=CC[C@H]12.
What is the InChIKey of (1S,6R)-7-azabicyclo[4.2.0]oct-3-en-8-one?
The InChIKey is IHROAFZNBVGGFN-NTSWFWBYSA-N. The full InChI is InChI=1S/C7H9NO/c9-7-5-3-1-2-4-6(5)8-7/h1-2,5-6H,3-4H2,(H,8,9)/t5-,6+/m0/s1.
What are the key properties of (1S,6R)-7-azabicyclo[4.2.0]oct-3-en-8-one?
(1S,6R)-7-azabicyclo[4.2.0]oct-3-en-8-one has a molecular weight of 123.15 g/mol, XLogP of 0.45, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-7-azabicyclo[4.2.0]oct-3-en-8-one is sourced from PubChem (CID 6932379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).