(1S,2S,5R,6R)-3-azatricyclo[4.2.1.02,5]non-7-en-4-one

C8H9NO — CID 11116122

IUPAC(1S,2S,5R,6R)-3-azatricyclo[4.2.1.02,5]non-7-en-4-one
SMILESO=C1N[C@@H]2[C@H]1[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C8H9NO/c10-8-6-4-1-2-5(3-4)7(6)9-8/h1-2,4-7H,3H2,(H,9,10)/t4-,5+,6+,7-/m0/s1
InChIKeyWBZQHVKGKQXWMW-WNJXEPBRSA-N
MW135.17 g/mol
LogP0.31
Rot. Bonds

About (1S,2S,5R,6R)-3-azatricyclo[4.2.1.02,5]non-7-en-4-one

(1S,2S,5R,6R)-3-azatricyclo[4.2.1.02,5]non-7-en-4-one (PubChem CID 11116122) has the molecular formula C8H9NO and a molecular weight of 135.17 g/mol. Its IUPAC name is (1S,2S,5R,6R)-3-azatricyclo[4.2.1.02,5]non-7-en-4-one.

Molecular Properties

Compound Name(1S,2S,5R,6R)-3-azatricyclo[4.2.1.02,5]non-7-en-4-one
PubChem CID11116122
Molecular FormulaC8H9NO
Molecular Weight135.17 g/mol
Exact Mass135.07
IUPAC Name(1S,2S,5R,6R)-3-azatricyclo[4.2.1.02,5]non-7-en-4-one
SMILESO=C1N[C@@H]2[C@H]1[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C8H9NO/c10-8-6-4-1-2-5(3-4)7(6)9-8/h1-2,4-7H,3H2,(H,9,10)/t4-,5+,6+,7-/m0/s1
InChIKeyWBZQHVKGKQXWMW-WNJXEPBRSA-N
XLogP0.31
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.17
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-Azatricyclo[4.2.1.02,5]non-7-en-4-one
CID 303980
(exo)-(+/-)-3-Aza-tricyclo[4.2.1.0(2.5)]non-7-ene-4-one
CID 58679452
N-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 275568
(1R,2R,4S,5S)-2,4-bis(ethenyl)-6-azabicyclo[3.2.0]heptan-7-one
CID 132573840
(1R,2R,4S,5S)-2,4-bis[(E)-3-oxobut-1-enyl]-6-azabicyclo[3.2.0]heptan-7-one
CID 138979499
(1R,2R,4S,5S)-2-ethenyl-4-[(E)-3-oxobut-1-enyl]-6-azabicyclo[3.2.0]heptan-7-one
CID 138979506
(2S,3R)-3-amino-N-prop-2-ynylbicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 166441037
(2R,3S)-3-amino-N-prop-2-ynylbicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 166441345
3-amino-N-prop-2-ynylbicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 166441480
rel-(1S,2R,3S,4R)-3-amino-N-(2,2,2-trifluoroethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide hydrochloride
CID 145939058
(1S,6R)-3-azatricyclo[4.2.1.02,5]non-7-en-4-one
CID 130862428
3-amino-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 13741198

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,6R)-3-azatricyclo[4.2.1.02,5]non-7-en-4-one?
The IUPAC name of (1S,2S,5R,6R)-3-azatricyclo[4.2.1.02,5]non-7-en-4-one (CID 11116122) is (1S,2S,5R,6R)-3-azatricyclo[4.2.1.02,5]non-7-en-4-one.
What is the SMILES notation for (1S,2S,5R,6R)-3-azatricyclo[4.2.1.02,5]non-7-en-4-one?
The canonical SMILES for (1S,2S,5R,6R)-3-azatricyclo[4.2.1.02,5]non-7-en-4-one is O=C1N[C@@H]2[C@H]1[C@H]1C=C[C@@H]2C1.
What is the InChIKey of (1S,2S,5R,6R)-3-azatricyclo[4.2.1.02,5]non-7-en-4-one?
The InChIKey is WBZQHVKGKQXWMW-WNJXEPBRSA-N. The full InChI is InChI=1S/C8H9NO/c10-8-6-4-1-2-5(3-4)7(6)9-8/h1-2,4-7H,3H2,(H,9,10)/t4-,5+,6+,7-/m0/s1.
What are the key properties of (1S,2S,5R,6R)-3-azatricyclo[4.2.1.02,5]non-7-en-4-one?
(1S,2S,5R,6R)-3-azatricyclo[4.2.1.02,5]non-7-en-4-one has a molecular weight of 135.17 g/mol, XLogP of 0.31, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R,6R)-3-azatricyclo[4.2.1.02,5]non-7-en-4-one is sourced from PubChem (CID 11116122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).