(1S,4S,8S)-3,8-dimethyl-2-azabicyclo[2.2.2]oct-2-en-5-one

C9H13NO — CID 53253907

IUPAC(1S,4S,8S)-3,8-dimethyl-2-azabicyclo[2.2.2]oct-2-en-5-one
SMILESCC1=N[C@@H]2CC(=O)[C@H]1[C@@H](C)C2
InChIInChI=1S/C9H13NO/c1-5-3-7-4-8(11)9(5)6(2)10-7/h5,7,9H,3-4H2,1-2H3/t5-,7-,9-/m0/s1
InChIKeyXWZBTIGBVQYTRB-GCHGDONOSA-N
MW151.21 g/mol
LogP1.44
Rot. Bonds

About (1S,4S,8S)-3,8-dimethyl-2-azabicyclo[2.2.2]oct-2-en-5-one

(1S,4S,8S)-3,8-dimethyl-2-azabicyclo[2.2.2]oct-2-en-5-one (PubChem CID 53253907) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is (1S,4S,8S)-3,8-dimethyl-2-azabicyclo[2.2.2]oct-2-en-5-one.

Molecular Properties

Compound Name(1S,4S,8S)-3,8-dimethyl-2-azabicyclo[2.2.2]oct-2-en-5-one
PubChem CID53253907
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name(1S,4S,8S)-3,8-dimethyl-2-azabicyclo[2.2.2]oct-2-en-5-one
SMILESCC1=N[C@@H]2CC(=O)[C@H]1[C@@H](C)C2
InChIInChI=1S/C9H13NO/c1-5-3-7-4-8(11)9(5)6(2)10-7/h5,7,9H,3-4H2,1-2H3/t5-,7-,9-/m0/s1
InChIKeyXWZBTIGBVQYTRB-GCHGDONOSA-N
XLogP1.44
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,8S)-3,8-dimethyl-2-azabicyclo[2.2.2]oct-2-en-5-one?
The IUPAC name of (1S,4S,8S)-3,8-dimethyl-2-azabicyclo[2.2.2]oct-2-en-5-one (CID 53253907) is (1S,4S,8S)-3,8-dimethyl-2-azabicyclo[2.2.2]oct-2-en-5-one.
What is the SMILES notation for (1S,4S,8S)-3,8-dimethyl-2-azabicyclo[2.2.2]oct-2-en-5-one?
The canonical SMILES for (1S,4S,8S)-3,8-dimethyl-2-azabicyclo[2.2.2]oct-2-en-5-one is CC1=N[C@@H]2CC(=O)[C@H]1[C@@H](C)C2.
What is the InChIKey of (1S,4S,8S)-3,8-dimethyl-2-azabicyclo[2.2.2]oct-2-en-5-one?
The InChIKey is XWZBTIGBVQYTRB-GCHGDONOSA-N. The full InChI is InChI=1S/C9H13NO/c1-5-3-7-4-8(11)9(5)6(2)10-7/h5,7,9H,3-4H2,1-2H3/t5-,7-,9-/m0/s1.
What are the key properties of (1S,4S,8S)-3,8-dimethyl-2-azabicyclo[2.2.2]oct-2-en-5-one?
(1S,4S,8S)-3,8-dimethyl-2-azabicyclo[2.2.2]oct-2-en-5-one has a molecular weight of 151.21 g/mol, XLogP of 1.44, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,8S)-3,8-dimethyl-2-azabicyclo[2.2.2]oct-2-en-5-one is sourced from PubChem (CID 53253907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).