7-acetyl-8-hydroxy-5-azaspiro[3.4]oct-7-en-6-one

C9H11NO3 — CID 141311741

IUPAC7-acetyl-8-hydroxy-5-azaspiro[3.4]oct-7-en-6-one
SMILESCC(=O)C1=C(O)C2(CCC2)NC1=O
InChIInChI=1S/C9H11NO3/c1-5(11)6-7(12)9(3-2-4-9)10-8(6)13/h12H,2-4H2,1H3,(H,10,13)
InChIKeyZVXRJYRHLRTHJD-UHFFFAOYSA-N
MW181.19 g/mol
LogP0.44
Rot. Bonds1

About 7-acetyl-8-hydroxy-5-azaspiro[3.4]oct-7-en-6-one

7-acetyl-8-hydroxy-5-azaspiro[3.4]oct-7-en-6-one (PubChem CID 141311741) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is 7-acetyl-8-hydroxy-5-azaspiro[3.4]oct-7-en-6-one.

Molecular Properties

Compound Name7-acetyl-8-hydroxy-5-azaspiro[3.4]oct-7-en-6-one
PubChem CID141311741
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Name7-acetyl-8-hydroxy-5-azaspiro[3.4]oct-7-en-6-one
SMILESCC(=O)C1=C(O)C2(CCC2)NC1=O
InChIInChI=1S/C9H11NO3/c1-5(11)6-7(12)9(3-2-4-9)10-8(6)13/h12H,2-4H2,1H3,(H,10,13)
InChIKeyZVXRJYRHLRTHJD-UHFFFAOYSA-N
XLogP0.44
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-acetyl-8-hydroxy-5-azaspiro[3.4]oct-7-en-6-one?
The IUPAC name of 7-acetyl-8-hydroxy-5-azaspiro[3.4]oct-7-en-6-one (CID 141311741) is 7-acetyl-8-hydroxy-5-azaspiro[3.4]oct-7-en-6-one.
What is the SMILES notation for 7-acetyl-8-hydroxy-5-azaspiro[3.4]oct-7-en-6-one?
The canonical SMILES for 7-acetyl-8-hydroxy-5-azaspiro[3.4]oct-7-en-6-one is CC(=O)C1=C(O)C2(CCC2)NC1=O.
What is the InChIKey of 7-acetyl-8-hydroxy-5-azaspiro[3.4]oct-7-en-6-one?
The InChIKey is ZVXRJYRHLRTHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3/c1-5(11)6-7(12)9(3-2-4-9)10-8(6)13/h12H,2-4H2,1H3,(H,10,13).
What are the key properties of 7-acetyl-8-hydroxy-5-azaspiro[3.4]oct-7-en-6-one?
7-acetyl-8-hydroxy-5-azaspiro[3.4]oct-7-en-6-one has a molecular weight of 181.19 g/mol, XLogP of 0.44, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetyl-8-hydroxy-5-azaspiro[3.4]oct-7-en-6-one is sourced from PubChem (CID 141311741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).