5-benzyl-7-ethenyl-7-methyl-5-azaspiro[2.4]heptan-4-one

C16H19NO — CID 67974419

IUPAC5-benzyl-7-ethenyl-7-methyl-5-azaspiro[2.4]heptan-4-one
SMILESC=CC1(C)CN(Cc2ccccc2)C(=O)C12CC2
InChIInChI=1S/C16H19NO/c1-3-15(2)12-17(14(18)16(15)9-10-16)11-13-7-5-4-6-8-13/h3-8H,1,9-12H2,2H3
InChIKeyBDHMQRHIQROMRP-UHFFFAOYSA-N
MW241.33 g/mol
LogP3.00
Rot. Bonds3

About 5-benzyl-7-ethenyl-7-methyl-5-azaspiro[2.4]heptan-4-one

5-benzyl-7-ethenyl-7-methyl-5-azaspiro[2.4]heptan-4-one (PubChem CID 67974419) has the molecular formula C16H19NO and a molecular weight of 241.33 g/mol. Its IUPAC name is 5-benzyl-7-ethenyl-7-methyl-5-azaspiro[2.4]heptan-4-one.

Molecular Properties

Compound Name5-benzyl-7-ethenyl-7-methyl-5-azaspiro[2.4]heptan-4-one
PubChem CID67974419
Molecular FormulaC16H19NO
Molecular Weight241.33 g/mol
Exact Mass241.15
IUPAC Name5-benzyl-7-ethenyl-7-methyl-5-azaspiro[2.4]heptan-4-one
SMILESC=CC1(C)CN(Cc2ccccc2)C(=O)C12CC2
InChIInChI=1S/C16H19NO/c1-3-15(2)12-17(14(18)16(15)9-10-16)11-13-7-5-4-6-8-13/h3-8H,1,9-12H2,2H3
InChIKeyBDHMQRHIQROMRP-UHFFFAOYSA-N
XLogP3.00
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 53.00
H-Bond Donors ≤ 50
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 5-benzyl-7-ethenyl-7-methyl-5-azaspiro[2.4]heptan-4-one?
The IUPAC name of 5-benzyl-7-ethenyl-7-methyl-5-azaspiro[2.4]heptan-4-one (CID 67974419) is 5-benzyl-7-ethenyl-7-methyl-5-azaspiro[2.4]heptan-4-one.
What is the SMILES notation for 5-benzyl-7-ethenyl-7-methyl-5-azaspiro[2.4]heptan-4-one?
The canonical SMILES for 5-benzyl-7-ethenyl-7-methyl-5-azaspiro[2.4]heptan-4-one is C=CC1(C)CN(Cc2ccccc2)C(=O)C12CC2.
What is the InChIKey of 5-benzyl-7-ethenyl-7-methyl-5-azaspiro[2.4]heptan-4-one?
The InChIKey is BDHMQRHIQROMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO/c1-3-15(2)12-17(14(18)16(15)9-10-16)11-13-7-5-4-6-8-13/h3-8H,1,9-12H2,2H3.
What are the key properties of 5-benzyl-7-ethenyl-7-methyl-5-azaspiro[2.4]heptan-4-one?
5-benzyl-7-ethenyl-7-methyl-5-azaspiro[2.4]heptan-4-one has a molecular weight of 241.33 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-7-ethenyl-7-methyl-5-azaspiro[2.4]heptan-4-one is sourced from PubChem (CID 67974419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).