(4Z)-4-benzylidene-2-methyl-2-azaspiro[4.5]deca-6,9-dien-3-one

C17H17NO — CID 136671024

IUPAC(4Z)-4-benzylidene-2-methyl-2-azaspiro[4.5]deca-6,9-dien-3-one
SMILESCN1CC2(C=CCC=C2)/C(=C/c2ccccc2)C1=O
InChIInChI=1S/C17H17NO/c1-18-13-17(10-6-3-7-11-17)15(16(18)19)12-14-8-4-2-5-9-14/h2,4-12H,3,13H2,1H3/b15-12+
InChIKeyJVNOXCGCAXNJBF-NTCAYCPXSA-N
MW251.33 g/mol
LogP3.04
Rot. Bonds1

About (4Z)-4-benzylidene-2-methyl-2-azaspiro[4.5]deca-6,9-dien-3-one

(4Z)-4-benzylidene-2-methyl-2-azaspiro[4.5]deca-6,9-dien-3-one (PubChem CID 136671024) has the molecular formula C17H17NO and a molecular weight of 251.33 g/mol. Its IUPAC name is (4Z)-4-benzylidene-2-methyl-2-azaspiro[4.5]deca-6,9-dien-3-one.

Molecular Properties

Compound Name(4Z)-4-benzylidene-2-methyl-2-azaspiro[4.5]deca-6,9-dien-3-one
PubChem CID136671024
Molecular FormulaC17H17NO
Molecular Weight251.33 g/mol
Exact Mass251.13
IUPAC Name(4Z)-4-benzylidene-2-methyl-2-azaspiro[4.5]deca-6,9-dien-3-one
SMILESCN1CC2(C=CCC=C2)/C(=C/c2ccccc2)C1=O
InChIInChI=1S/C17H17NO/c1-18-13-17(10-6-3-7-11-17)15(16(18)19)12-14-8-4-2-5-9-14/h2,4-12H,3,13H2,1H3/b15-12+
InChIKeyJVNOXCGCAXNJBF-NTCAYCPXSA-N
XLogP3.04
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3,4-dibenzylidene-1-methylpyrrolidine-2,5-dione
CID 54410030
(3E)-3-benzylidene-1,4,4-trimethylbicyclo[3.2.0]heptan-2-one
CID 90473499
(3Z,5E)-3,5-dibenzylidene-1-methylpiperidin-4-one
CID 6374106
5-benzylidene-1,3-dimethylimidazolidine-2,4-dione
CID 71360236
3-benzylidene-4-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 140655203
(2E)-2-benzylidene-1-methylpiperidin-4-one
CID 175128090
(4E)-4-benzylidene-1-(dimethylamino)pyrrolidine-2,3-dione
CID 39354240
(3E)-3-benzylidene-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 18805078
(3Z,4R)-3-benzylidene-1-tert-butyl-4-methyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyrrolidin-2-one
CID 138984977
2,4,4-trimethyl-3H-isoquinolin-1-one
CID 21300145
cyclopropene;styrene
CID 173351766
4-benzylidenepyrazolidine-3,5-dione
CID 68539282

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-benzylidene-2-methyl-2-azaspiro[4.5]deca-6,9-dien-3-one?
The IUPAC name of (4Z)-4-benzylidene-2-methyl-2-azaspiro[4.5]deca-6,9-dien-3-one (CID 136671024) is (4Z)-4-benzylidene-2-methyl-2-azaspiro[4.5]deca-6,9-dien-3-one.
What is the SMILES notation for (4Z)-4-benzylidene-2-methyl-2-azaspiro[4.5]deca-6,9-dien-3-one?
The canonical SMILES for (4Z)-4-benzylidene-2-methyl-2-azaspiro[4.5]deca-6,9-dien-3-one is CN1CC2(C=CCC=C2)/C(=C/c2ccccc2)C1=O.
What is the InChIKey of (4Z)-4-benzylidene-2-methyl-2-azaspiro[4.5]deca-6,9-dien-3-one?
The InChIKey is JVNOXCGCAXNJBF-NTCAYCPXSA-N. The full InChI is InChI=1S/C17H17NO/c1-18-13-17(10-6-3-7-11-17)15(16(18)19)12-14-8-4-2-5-9-14/h2,4-12H,3,13H2,1H3/b15-12+.
What are the key properties of (4Z)-4-benzylidene-2-methyl-2-azaspiro[4.5]deca-6,9-dien-3-one?
(4Z)-4-benzylidene-2-methyl-2-azaspiro[4.5]deca-6,9-dien-3-one has a molecular weight of 251.33 g/mol, XLogP of 3.04, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-benzylidene-2-methyl-2-azaspiro[4.5]deca-6,9-dien-3-one is sourced from PubChem (CID 136671024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).