(1S,5R)-4,4-dimethyl-3-oxido-3-azoniabicyclo[3.2.1]oct-2-ene

C9H15NO — CID 45098365

IUPAC(1S,5R)-4,4-dimethyl-3-oxido-3-azoniabicyclo[3.2.1]oct-2-ene
SMILESCC1(C)[C@@H]2CC[C@H](C=[N+]1[O-])C2
InChIInChI=1S/C9H15NO/c1-9(2)8-4-3-7(5-8)6-10(9)11/h6-8H,3-5H2,1-2H3/t7-,8+/m0/s1
InChIKeyFPQMEUKMAUTZLK-JGVFFNPUSA-N
MW153.22 g/mol
LogP1.78
Rot. Bonds

About (1S,5R)-4,4-dimethyl-3-oxido-3-azoniabicyclo[3.2.1]oct-2-ene

(1S,5R)-4,4-dimethyl-3-oxido-3-azoniabicyclo[3.2.1]oct-2-ene (PubChem CID 45098365) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is (1S,5R)-4,4-dimethyl-3-oxido-3-azoniabicyclo[3.2.1]oct-2-ene.

Molecular Properties

Compound Name(1S,5R)-4,4-dimethyl-3-oxido-3-azoniabicyclo[3.2.1]oct-2-ene
PubChem CID45098365
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC Name(1S,5R)-4,4-dimethyl-3-oxido-3-azoniabicyclo[3.2.1]oct-2-ene
SMILESCC1(C)[C@@H]2CC[C@H](C=[N+]1[O-])C2
InChIInChI=1S/C9H15NO/c1-9(2)8-4-3-7(5-8)6-10(9)11/h6-8H,3-5H2,1-2H3/t7-,8+/m0/s1
InChIKeyFPQMEUKMAUTZLK-JGVFFNPUSA-N
XLogP1.78
TPSA26.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.22
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(1S,2S,5S)-2-methylbicyclo[3.2.1]oct-3-en-2-ol
CID 124525372
(1R,2S,4S)-7,7-dimethylbicyclo[2.2.1]heptan-2-ol
CID 124541868
(1S,2S,4R)-2-methylbicyclo[2.2.1]heptan-2-amine
CID 131148084
(1R,2R,5S)-6,6-dimethylbicyclo[3.1.1]heptan-2-ol
CID 11263535
7-methylbicyclo[2.2.1]heptane-2,7-diol
CID 130146915
(1R,2S,4S)-2-methylbicyclo[2.2.1]heptan-2-amine;hydrochloride
CID 178190368
(1R,5R)-6,6-dimethylbicyclo[3.1.1]heptane
CID 91146278
(1R,4S)-2-methylspiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-2-ol
CID 164833501
(1S,3R,4R)-2,2,3-trimethylbicyclo[2.2.1]heptane
CID 14744268
4-cyclopropyl-3,4,5-trimethylpyrazole
CID 118209418
1-cyclopropylbicyclo[1.1.0]butane
CID 123925920
2,2,3,3-tetramethylbicyclo[2.1.1]hexane
CID 123143747

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-4,4-dimethyl-3-oxido-3-azoniabicyclo[3.2.1]oct-2-ene?
The IUPAC name of (1S,5R)-4,4-dimethyl-3-oxido-3-azoniabicyclo[3.2.1]oct-2-ene (CID 45098365) is (1S,5R)-4,4-dimethyl-3-oxido-3-azoniabicyclo[3.2.1]oct-2-ene.
What is the SMILES notation for (1S,5R)-4,4-dimethyl-3-oxido-3-azoniabicyclo[3.2.1]oct-2-ene?
The canonical SMILES for (1S,5R)-4,4-dimethyl-3-oxido-3-azoniabicyclo[3.2.1]oct-2-ene is CC1(C)[C@@H]2CC[C@H](C=[N+]1[O-])C2.
What is the InChIKey of (1S,5R)-4,4-dimethyl-3-oxido-3-azoniabicyclo[3.2.1]oct-2-ene?
The InChIKey is FPQMEUKMAUTZLK-JGVFFNPUSA-N. The full InChI is InChI=1S/C9H15NO/c1-9(2)8-4-3-7(5-8)6-10(9)11/h6-8H,3-5H2,1-2H3/t7-,8+/m0/s1.
What are the key properties of (1S,5R)-4,4-dimethyl-3-oxido-3-azoniabicyclo[3.2.1]oct-2-ene?
(1S,5R)-4,4-dimethyl-3-oxido-3-azoniabicyclo[3.2.1]oct-2-ene has a molecular weight of 153.22 g/mol, XLogP of 1.78, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-4,4-dimethyl-3-oxido-3-azoniabicyclo[3.2.1]oct-2-ene is sourced from PubChem (CID 45098365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).