4,6-dichloro-3-azabicyclo[5.5.0]dodec-4-en-2-one

C11H15Cl2NO — CID 139514951

IUPAC4,6-dichloro-3-azabicyclo[5.5.0]dodec-4-en-2-one
SMILESO=C1NC(Cl)=CC(Cl)C2CCCCCC12
InChIInChI=1S/C11H15Cl2NO/c12-9-6-10(13)14-11(15)8-5-3-1-2-4-7(8)9/h6-9H,1-5H2,(H,14,15)
InChIKeyDGGAAXOWSOUGJE-UHFFFAOYSA-N
MW248.15 g/mol
LogP3.00
Rot. Bonds

About 4,6-dichloro-3-azabicyclo[5.5.0]dodec-4-en-2-one

4,6-dichloro-3-azabicyclo[5.5.0]dodec-4-en-2-one (PubChem CID 139514951) has the molecular formula C11H15Cl2NO and a molecular weight of 248.15 g/mol. Its IUPAC name is 4,6-dichloro-3-azabicyclo[5.5.0]dodec-4-en-2-one.

Molecular Properties

Compound Name4,6-dichloro-3-azabicyclo[5.5.0]dodec-4-en-2-one
PubChem CID139514951
Molecular FormulaC11H15Cl2NO
Molecular Weight248.15 g/mol
Exact Mass247.05
IUPAC Name4,6-dichloro-3-azabicyclo[5.5.0]dodec-4-en-2-one
SMILESO=C1NC(Cl)=CC(Cl)C2CCCCCC12
InChIInChI=1S/C11H15Cl2NO/c12-9-6-10(13)14-11(15)8-5-3-1-2-4-7(8)9/h6-9H,1-5H2,(H,14,15)
InChIKeyDGGAAXOWSOUGJE-UHFFFAOYSA-N
XLogP3.00
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.15
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-3-azabicyclo[5.5.0]dodec-4-en-2-one?
The IUPAC name of 4,6-dichloro-3-azabicyclo[5.5.0]dodec-4-en-2-one (CID 139514951) is 4,6-dichloro-3-azabicyclo[5.5.0]dodec-4-en-2-one.
What is the SMILES notation for 4,6-dichloro-3-azabicyclo[5.5.0]dodec-4-en-2-one?
The canonical SMILES for 4,6-dichloro-3-azabicyclo[5.5.0]dodec-4-en-2-one is O=C1NC(Cl)=CC(Cl)C2CCCCCC12.
What is the InChIKey of 4,6-dichloro-3-azabicyclo[5.5.0]dodec-4-en-2-one?
The InChIKey is DGGAAXOWSOUGJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15Cl2NO/c12-9-6-10(13)14-11(15)8-5-3-1-2-4-7(8)9/h6-9H,1-5H2,(H,14,15).
What are the key properties of 4,6-dichloro-3-azabicyclo[5.5.0]dodec-4-en-2-one?
4,6-dichloro-3-azabicyclo[5.5.0]dodec-4-en-2-one has a molecular weight of 248.15 g/mol, XLogP of 3.00, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-3-azabicyclo[5.5.0]dodec-4-en-2-one is sourced from PubChem (CID 139514951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).