(1S,5R)-8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-one

C8H11NO — CID 118887080

IUPAC(1S,5R)-8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-one
SMILESCN1[C@@H]2C=C[C@H]1CC(=O)C2
InChIInChI=1S/C8H11NO/c1-9-6-2-3-7(9)5-8(10)4-6/h2-3,6-7H,4-5H2,1H3/t6-,7+
InChIKeyWWMHQJHOVFFWSS-KNVOCYPGSA-N
MW137.18 g/mol
LogP0.59
Rot. Bonds

About (1S,5R)-8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-one

(1S,5R)-8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 118887080) has the molecular formula C8H11NO and a molecular weight of 137.18 g/mol. Its IUPAC name is (1S,5R)-8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name(1S,5R)-8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-one
PubChem CID118887080
Molecular FormulaC8H11NO
Molecular Weight137.18 g/mol
Exact Mass137.08
IUPAC Name(1S,5R)-8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-one
SMILESCN1[C@@H]2C=C[C@H]1CC(=O)C2
InChIInChI=1S/C8H11NO/c1-9-6-2-3-7(9)5-8(10)4-6/h2-3,6-7H,4-5H2,1H3/t6-,7+
InChIKeyWWMHQJHOVFFWSS-KNVOCYPGSA-N
XLogP0.59
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.18
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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,5R)-8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of (1S,5R)-8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-one (CID 118887080) is (1S,5R)-8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for (1S,5R)-8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for (1S,5R)-8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-one is CN1[C@@H]2C=C[C@H]1CC(=O)C2.
What is the InChIKey of (1S,5R)-8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is WWMHQJHOVFFWSS-KNVOCYPGSA-N. The full InChI is InChI=1S/C8H11NO/c1-9-6-2-3-7(9)5-8(10)4-6/h2-3,6-7H,4-5H2,1H3/t6-,7+.
What are the key properties of (1S,5R)-8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-one?
(1S,5R)-8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 137.18 g/mol, XLogP of 0.59, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 118887080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).