(1S,2Z,6S)-7-methyl-7-azabicyclo[4.2.2]dec-2-en-8-one

C10H15NO — CID 139090847

IUPAC(1S,2Z,6S)-7-methyl-7-azabicyclo[4.2.2]dec-2-en-8-one
SMILESCN1C(=O)[C@@H]2/C=C\CC[C@H]1CC2
InChIInChI=1S/C10H15NO/c1-11-9-5-3-2-4-8(6-7-9)10(11)12/h2,4,8-9H,3,5-7H2,1H3/b4-2-/t8-,9+/m1/s1
InChIKeyMZEDAIKZJGFMKN-SJLHTBIVSA-N
MW165.24 g/mol
LogP1.57
Rot. Bonds

About (1S,2Z,6S)-7-methyl-7-azabicyclo[4.2.2]dec-2-en-8-one

(1S,2Z,6S)-7-methyl-7-azabicyclo[4.2.2]dec-2-en-8-one (PubChem CID 139090847) has the molecular formula C10H15NO and a molecular weight of 165.24 g/mol. Its IUPAC name is (1S,2Z,6S)-7-methyl-7-azabicyclo[4.2.2]dec-2-en-8-one.

Molecular Properties

Compound Name(1S,2Z,6S)-7-methyl-7-azabicyclo[4.2.2]dec-2-en-8-one
PubChem CID139090847
Molecular FormulaC10H15NO
Molecular Weight165.24 g/mol
Exact Mass165.12
IUPAC Name(1S,2Z,6S)-7-methyl-7-azabicyclo[4.2.2]dec-2-en-8-one
SMILESCN1C(=O)[C@@H]2/C=C\CC[C@H]1CC2
InChIInChI=1S/C10H15NO/c1-11-9-5-3-2-4-8(6-7-9)10(11)12/h2,4,8-9H,3,5-7H2,1H3/b4-2-/t8-,9+/m1/s1
InChIKeyMZEDAIKZJGFMKN-SJLHTBIVSA-N
XLogP1.57
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.24
LogP ≤ 51.57
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,2Z,6S)-7-methyl-7-azabicyclo[4.2.2]dec-2-en-8-one?
The IUPAC name of (1S,2Z,6S)-7-methyl-7-azabicyclo[4.2.2]dec-2-en-8-one (CID 139090847) is (1S,2Z,6S)-7-methyl-7-azabicyclo[4.2.2]dec-2-en-8-one.
What is the SMILES notation for (1S,2Z,6S)-7-methyl-7-azabicyclo[4.2.2]dec-2-en-8-one?
The canonical SMILES for (1S,2Z,6S)-7-methyl-7-azabicyclo[4.2.2]dec-2-en-8-one is CN1C(=O)[C@@H]2/C=C\CC[C@H]1CC2.
What is the InChIKey of (1S,2Z,6S)-7-methyl-7-azabicyclo[4.2.2]dec-2-en-8-one?
The InChIKey is MZEDAIKZJGFMKN-SJLHTBIVSA-N. The full InChI is InChI=1S/C10H15NO/c1-11-9-5-3-2-4-8(6-7-9)10(11)12/h2,4,8-9H,3,5-7H2,1H3/b4-2-/t8-,9+/m1/s1.
What are the key properties of (1S,2Z,6S)-7-methyl-7-azabicyclo[4.2.2]dec-2-en-8-one?
(1S,2Z,6S)-7-methyl-7-azabicyclo[4.2.2]dec-2-en-8-one has a molecular weight of 165.24 g/mol, XLogP of 1.57, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2Z,6S)-7-methyl-7-azabicyclo[4.2.2]dec-2-en-8-one is sourced from PubChem (CID 139090847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).