8-diazo-3,12,12-trimethylspiro[5.6]dodec-3-en-7-one

C15H22N2O — CID 71320281

IUPAC8-diazo-3,12,12-trimethylspiro[5.6]dodec-3-en-7-one
SMILESCC1=CCC2(CC1)C(=O)C(=[N+]=[N-])CCCC2(C)C
InChIInChI=1S/C15H22N2O/c1-11-6-9-15(10-7-11)13(18)12(17-16)5-4-8-14(15,2)3/h6H,4-5,7-10H2,1-3H3
InChIKeyHEABSUXJPZEOEP-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.55
Rot. Bonds

About 8-diazo-3,12,12-trimethylspiro[5.6]dodec-3-en-7-one

8-diazo-3,12,12-trimethylspiro[5.6]dodec-3-en-7-one (PubChem CID 71320281) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is 8-diazo-3,12,12-trimethylspiro[5.6]dodec-3-en-7-one.

Molecular Properties

Compound Name8-diazo-3,12,12-trimethylspiro[5.6]dodec-3-en-7-one
PubChem CID71320281
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name8-diazo-3,12,12-trimethylspiro[5.6]dodec-3-en-7-one
SMILESCC1=CCC2(CC1)C(=O)C(=[N+]=[N-])CCCC2(C)C
InChIInChI=1S/C15H22N2O/c1-11-6-9-15(10-7-11)13(18)12(17-16)5-4-8-14(15,2)3/h6H,4-5,7-10H2,1-3H3
InChIKeyHEABSUXJPZEOEP-UHFFFAOYSA-N
XLogP3.55
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-diazo-3,12,12-trimethylspiro[5.6]dodec-3-en-7-one?
The IUPAC name of 8-diazo-3,12,12-trimethylspiro[5.6]dodec-3-en-7-one (CID 71320281) is 8-diazo-3,12,12-trimethylspiro[5.6]dodec-3-en-7-one.
What is the SMILES notation for 8-diazo-3,12,12-trimethylspiro[5.6]dodec-3-en-7-one?
The canonical SMILES for 8-diazo-3,12,12-trimethylspiro[5.6]dodec-3-en-7-one is CC1=CCC2(CC1)C(=O)C(=[N+]=[N-])CCCC2(C)C.
What is the InChIKey of 8-diazo-3,12,12-trimethylspiro[5.6]dodec-3-en-7-one?
The InChIKey is HEABSUXJPZEOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O/c1-11-6-9-15(10-7-11)13(18)12(17-16)5-4-8-14(15,2)3/h6H,4-5,7-10H2,1-3H3.
What are the key properties of 8-diazo-3,12,12-trimethylspiro[5.6]dodec-3-en-7-one?
8-diazo-3,12,12-trimethylspiro[5.6]dodec-3-en-7-one has a molecular weight of 246.35 g/mol, XLogP of 3.55, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-diazo-3,12,12-trimethylspiro[5.6]dodec-3-en-7-one is sourced from PubChem (CID 71320281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).