9-azatetracyclo[5.4.1.02,6.08,11]dodec-3-en-10-one

C11H13NO — CID 45098554

IUPAC9-azatetracyclo[5.4.1.02,6.08,11]dodec-3-en-10-one
SMILESO=C1NC2C3CC(C4C=CCC43)C12
InChIInChI=1S/C11H13NO/c13-11-9-7-4-8(10(9)12-11)6-3-1-2-5(6)7/h1-2,5-10H,3-4H2,(H,12,13)
InChIKeyWJHMAFXZBLEMHD-UHFFFAOYSA-N
MW175.23 g/mol
LogP0.94
Rot. Bonds

About 9-azatetracyclo[5.4.1.02,6.08,11]dodec-3-en-10-one

9-azatetracyclo[5.4.1.02,6.08,11]dodec-3-en-10-one (PubChem CID 45098554) has the molecular formula C11H13NO and a molecular weight of 175.23 g/mol. Its IUPAC name is 9-azatetracyclo[5.4.1.02,6.08,11]dodec-3-en-10-one.

Molecular Properties

Compound Name9-azatetracyclo[5.4.1.02,6.08,11]dodec-3-en-10-one
PubChem CID45098554
Molecular FormulaC11H13NO
Molecular Weight175.23 g/mol
Exact Mass175.10
IUPAC Name9-azatetracyclo[5.4.1.02,6.08,11]dodec-3-en-10-one
SMILESO=C1NC2C3CC(C4C=CCC43)C12
InChIInChI=1S/C11H13NO/c13-11-9-7-4-8(10(9)12-11)6-3-1-2-5(6)7/h1-2,5-10H,3-4H2,(H,12,13)
InChIKeyWJHMAFXZBLEMHD-UHFFFAOYSA-N
XLogP0.94
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 9-azatetracyclo[5.4.1.02,6.08,11]dodec-3-en-10-one?
The IUPAC name of 9-azatetracyclo[5.4.1.02,6.08,11]dodec-3-en-10-one (CID 45098554) is 9-azatetracyclo[5.4.1.02,6.08,11]dodec-3-en-10-one.
What is the SMILES notation for 9-azatetracyclo[5.4.1.02,6.08,11]dodec-3-en-10-one?
The canonical SMILES for 9-azatetracyclo[5.4.1.02,6.08,11]dodec-3-en-10-one is O=C1NC2C3CC(C4C=CCC43)C12.
What is the InChIKey of 9-azatetracyclo[5.4.1.02,6.08,11]dodec-3-en-10-one?
The InChIKey is WJHMAFXZBLEMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO/c13-11-9-7-4-8(10(9)12-11)6-3-1-2-5(6)7/h1-2,5-10H,3-4H2,(H,12,13).
What are the key properties of 9-azatetracyclo[5.4.1.02,6.08,11]dodec-3-en-10-one?
9-azatetracyclo[5.4.1.02,6.08,11]dodec-3-en-10-one has a molecular weight of 175.23 g/mol, XLogP of 0.94, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-azatetracyclo[5.4.1.02,6.08,11]dodec-3-en-10-one is sourced from PubChem (CID 45098554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).