(5Z,9S,10R)-9-hydroxy-1-azabicyclo[8.2.0]dodec-5-en-3,7-diyn-12-one

C11H9NO2 — CID 10845266

IUPAC(5Z,9S,10R)-9-hydroxy-1-azabicyclo[8.2.0]dodec-5-en-3,7-diyn-12-one
SMILESO=C1C[C@@H]2[C@@H](O)C#C/C=C\C#CCN12
InChIInChI=1S/C11H9NO2/c13-10-6-4-2-1-3-5-7-12-9(10)8-11(12)14/h1-2,9-10,13H,7-8H2/b2-1-/t9-,10+/m1/s1
InChIKeyXEOUEDDTFLWNLX-SZXTZRQCSA-N
MW187.20 g/mol
LogP-0.48
Rot. Bonds

About (5Z,9S,10R)-9-hydroxy-1-azabicyclo[8.2.0]dodec-5-en-3,7-diyn-12-one

(5Z,9S,10R)-9-hydroxy-1-azabicyclo[8.2.0]dodec-5-en-3,7-diyn-12-one (PubChem CID 10845266) has the molecular formula C11H9NO2 and a molecular weight of 187.20 g/mol. Its IUPAC name is (5Z,9S,10R)-9-hydroxy-1-azabicyclo[8.2.0]dodec-5-en-3,7-diyn-12-one.

Molecular Properties

Compound Name(5Z,9S,10R)-9-hydroxy-1-azabicyclo[8.2.0]dodec-5-en-3,7-diyn-12-one
PubChem CID10845266
Molecular FormulaC11H9NO2
Molecular Weight187.20 g/mol
Exact Mass187.06
IUPAC Name(5Z,9S,10R)-9-hydroxy-1-azabicyclo[8.2.0]dodec-5-en-3,7-diyn-12-one
SMILESO=C1C[C@@H]2[C@@H](O)C#C/C=C\C#CCN12
InChIInChI=1S/C11H9NO2/c13-10-6-4-2-1-3-5-7-12-9(10)8-11(12)14/h1-2,9-10,13H,7-8H2/b2-1-/t9-,10+/m1/s1
InChIKeyXEOUEDDTFLWNLX-SZXTZRQCSA-N
XLogP-0.48
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.20
LogP ≤ 5-0.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5Z,9S,10R)-9-hydroxy-1-azabicyclo[8.2.0]dodec-5-en-3,7-diyn-12-one?
The IUPAC name of (5Z,9S,10R)-9-hydroxy-1-azabicyclo[8.2.0]dodec-5-en-3,7-diyn-12-one (CID 10845266) is (5Z,9S,10R)-9-hydroxy-1-azabicyclo[8.2.0]dodec-5-en-3,7-diyn-12-one.
What is the SMILES notation for (5Z,9S,10R)-9-hydroxy-1-azabicyclo[8.2.0]dodec-5-en-3,7-diyn-12-one?
The canonical SMILES for (5Z,9S,10R)-9-hydroxy-1-azabicyclo[8.2.0]dodec-5-en-3,7-diyn-12-one is O=C1C[C@@H]2[C@@H](O)C#C/C=C\C#CCN12.
What is the InChIKey of (5Z,9S,10R)-9-hydroxy-1-azabicyclo[8.2.0]dodec-5-en-3,7-diyn-12-one?
The InChIKey is XEOUEDDTFLWNLX-SZXTZRQCSA-N. The full InChI is InChI=1S/C11H9NO2/c13-10-6-4-2-1-3-5-7-12-9(10)8-11(12)14/h1-2,9-10,13H,7-8H2/b2-1-/t9-,10+/m1/s1.
What are the key properties of (5Z,9S,10R)-9-hydroxy-1-azabicyclo[8.2.0]dodec-5-en-3,7-diyn-12-one?
(5Z,9S,10R)-9-hydroxy-1-azabicyclo[8.2.0]dodec-5-en-3,7-diyn-12-one has a molecular weight of 187.20 g/mol, XLogP of -0.48, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,9S,10R)-9-hydroxy-1-azabicyclo[8.2.0]dodec-5-en-3,7-diyn-12-one is sourced from PubChem (CID 10845266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).