11-hydroxy-3,8-dioxa-1-azatricyclo[7.3.0.02,6]dodec-5-en-12-one

C9H11NO4 — CID 85085459

IUPAC11-hydroxy-3,8-dioxa-1-azatricyclo[7.3.0.02,6]dodec-5-en-12-one
SMILESO=C1C(O)CC2OCC3=CCOC3N12
InChIInChI=1S/C9H11NO4/c11-6-3-7-10(8(6)12)9-5(4-14-7)1-2-13-9/h1,6-7,9,11H,2-4H2
InChIKeyJQWXEAIVVRFMLW-UHFFFAOYSA-N
MW197.19 g/mol
LogP-0.78
Rot. Bonds

About 11-hydroxy-3,8-dioxa-1-azatricyclo[7.3.0.02,6]dodec-5-en-12-one

11-hydroxy-3,8-dioxa-1-azatricyclo[7.3.0.02,6]dodec-5-en-12-one (PubChem CID 85085459) has the molecular formula C9H11NO4 and a molecular weight of 197.19 g/mol. Its IUPAC name is 11-hydroxy-3,8-dioxa-1-azatricyclo[7.3.0.02,6]dodec-5-en-12-one.

Molecular Properties

Compound Name11-hydroxy-3,8-dioxa-1-azatricyclo[7.3.0.02,6]dodec-5-en-12-one
PubChem CID85085459
Molecular FormulaC9H11NO4
Molecular Weight197.19 g/mol
Exact Mass197.07
IUPAC Name11-hydroxy-3,8-dioxa-1-azatricyclo[7.3.0.02,6]dodec-5-en-12-one
SMILESO=C1C(O)CC2OCC3=CCOC3N12
InChIInChI=1S/C9H11NO4/c11-6-3-7-10(8(6)12)9-5(4-14-7)1-2-13-9/h1,6-7,9,11H,2-4H2
InChIKeyJQWXEAIVVRFMLW-UHFFFAOYSA-N
XLogP-0.78
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 5-0.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 11-hydroxy-3,8-dioxa-1-azatricyclo[7.3.0.02,6]dodec-5-en-12-one?
The IUPAC name of 11-hydroxy-3,8-dioxa-1-azatricyclo[7.3.0.02,6]dodec-5-en-12-one (CID 85085459) is 11-hydroxy-3,8-dioxa-1-azatricyclo[7.3.0.02,6]dodec-5-en-12-one.
What is the SMILES notation for 11-hydroxy-3,8-dioxa-1-azatricyclo[7.3.0.02,6]dodec-5-en-12-one?
The canonical SMILES for 11-hydroxy-3,8-dioxa-1-azatricyclo[7.3.0.02,6]dodec-5-en-12-one is O=C1C(O)CC2OCC3=CCOC3N12.
What is the InChIKey of 11-hydroxy-3,8-dioxa-1-azatricyclo[7.3.0.02,6]dodec-5-en-12-one?
The InChIKey is JQWXEAIVVRFMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4/c11-6-3-7-10(8(6)12)9-5(4-14-7)1-2-13-9/h1,6-7,9,11H,2-4H2.
What are the key properties of 11-hydroxy-3,8-dioxa-1-azatricyclo[7.3.0.02,6]dodec-5-en-12-one?
11-hydroxy-3,8-dioxa-1-azatricyclo[7.3.0.02,6]dodec-5-en-12-one has a molecular weight of 197.19 g/mol, XLogP of -0.78, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-hydroxy-3,8-dioxa-1-azatricyclo[7.3.0.02,6]dodec-5-en-12-one is sourced from PubChem (CID 85085459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).