6-methyl-1-azabicyclo[4.2.0]oct-4-en-8-one

C8H11NO — CID 45087701

IUPAC6-methyl-1-azabicyclo[4.2.0]oct-4-en-8-one
SMILESCC12C=CCCN1C(=O)C2
InChIInChI=1S/C8H11NO/c1-8-4-2-3-5-9(8)7(10)6-8/h2,4H,3,5-6H2,1H3
InChIKeyUTTZUKXUFGCTLP-UHFFFAOYSA-N
MW137.18 g/mol
LogP0.94
Rot. Bonds

About 6-methyl-1-azabicyclo[4.2.0]oct-4-en-8-one

6-methyl-1-azabicyclo[4.2.0]oct-4-en-8-one (PubChem CID 45087701) has the molecular formula C8H11NO and a molecular weight of 137.18 g/mol. Its IUPAC name is 6-methyl-1-azabicyclo[4.2.0]oct-4-en-8-one.

Molecular Properties

Compound Name6-methyl-1-azabicyclo[4.2.0]oct-4-en-8-one
PubChem CID45087701
Molecular FormulaC8H11NO
Molecular Weight137.18 g/mol
Exact Mass137.08
IUPAC Name6-methyl-1-azabicyclo[4.2.0]oct-4-en-8-one
SMILESCC12C=CCCN1C(=O)C2
InChIInChI=1S/C8H11NO/c1-8-4-2-3-5-9(8)7(10)6-8/h2,4H,3,5-6H2,1H3
InChIKeyUTTZUKXUFGCTLP-UHFFFAOYSA-N
XLogP0.94
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.18
LogP ≤ 50.94
H-Bond Donors ≤ 50
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 6-methyl-1-azabicyclo[4.2.0]oct-4-en-8-one?
The IUPAC name of 6-methyl-1-azabicyclo[4.2.0]oct-4-en-8-one (CID 45087701) is 6-methyl-1-azabicyclo[4.2.0]oct-4-en-8-one.
What is the SMILES notation for 6-methyl-1-azabicyclo[4.2.0]oct-4-en-8-one?
The canonical SMILES for 6-methyl-1-azabicyclo[4.2.0]oct-4-en-8-one is CC12C=CCCN1C(=O)C2.
What is the InChIKey of 6-methyl-1-azabicyclo[4.2.0]oct-4-en-8-one?
The InChIKey is UTTZUKXUFGCTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO/c1-8-4-2-3-5-9(8)7(10)6-8/h2,4H,3,5-6H2,1H3.
What are the key properties of 6-methyl-1-azabicyclo[4.2.0]oct-4-en-8-one?
6-methyl-1-azabicyclo[4.2.0]oct-4-en-8-one has a molecular weight of 137.18 g/mol, XLogP of 0.94, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-azabicyclo[4.2.0]oct-4-en-8-one is sourced from PubChem (CID 45087701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).