(1S,5S)-6-methyl-6-azabicyclo[3.2.1]oct-3-en-7-one

C8H11NO — CID 90367063

IUPAC(1S,5S)-6-methyl-6-azabicyclo[3.2.1]oct-3-en-7-one
SMILESCN1C(=O)[C@H]2CC=C[C@@H]1C2
InChIInChI=1S/C8H11NO/c1-9-7-4-2-3-6(5-7)8(9)10/h2,4,6-7H,3,5H2,1H3/t6-,7+/m0/s1
InChIKeyBZOYJHNBMPYTHJ-NKWVEPMBSA-N
MW137.18 g/mol
LogP0.79
Rot. Bonds

About (1S,5S)-6-methyl-6-azabicyclo[3.2.1]oct-3-en-7-one

(1S,5S)-6-methyl-6-azabicyclo[3.2.1]oct-3-en-7-one (PubChem CID 90367063) has the molecular formula C8H11NO and a molecular weight of 137.18 g/mol. Its IUPAC name is (1S,5S)-6-methyl-6-azabicyclo[3.2.1]oct-3-en-7-one.

Molecular Properties

Compound Name(1S,5S)-6-methyl-6-azabicyclo[3.2.1]oct-3-en-7-one
PubChem CID90367063
Molecular FormulaC8H11NO
Molecular Weight137.18 g/mol
Exact Mass137.08
IUPAC Name(1S,5S)-6-methyl-6-azabicyclo[3.2.1]oct-3-en-7-one
SMILESCN1C(=O)[C@H]2CC=C[C@@H]1C2
InChIInChI=1S/C8H11NO/c1-9-7-4-2-3-6(5-7)8(9)10/h2,4,6-7H,3,5H2,1H3/t6-,7+/m0/s1
InChIKeyBZOYJHNBMPYTHJ-NKWVEPMBSA-N
XLogP0.79
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 ≤ 50.79
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 (1S,5S)-6-methyl-6-azabicyclo[3.2.1]oct-3-en-7-one?
The IUPAC name of (1S,5S)-6-methyl-6-azabicyclo[3.2.1]oct-3-en-7-one (CID 90367063) is (1S,5S)-6-methyl-6-azabicyclo[3.2.1]oct-3-en-7-one.
What is the SMILES notation for (1S,5S)-6-methyl-6-azabicyclo[3.2.1]oct-3-en-7-one?
The canonical SMILES for (1S,5S)-6-methyl-6-azabicyclo[3.2.1]oct-3-en-7-one is CN1C(=O)[C@H]2CC=C[C@@H]1C2.
What is the InChIKey of (1S,5S)-6-methyl-6-azabicyclo[3.2.1]oct-3-en-7-one?
The InChIKey is BZOYJHNBMPYTHJ-NKWVEPMBSA-N. The full InChI is InChI=1S/C8H11NO/c1-9-7-4-2-3-6(5-7)8(9)10/h2,4,6-7H,3,5H2,1H3/t6-,7+/m0/s1.
What are the key properties of (1S,5S)-6-methyl-6-azabicyclo[3.2.1]oct-3-en-7-one?
(1S,5S)-6-methyl-6-azabicyclo[3.2.1]oct-3-en-7-one has a molecular weight of 137.18 g/mol, XLogP of 0.79, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-6-methyl-6-azabicyclo[3.2.1]oct-3-en-7-one is sourced from PubChem (CID 90367063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).