4-(1-methyl-2,8-dioxo-4-phenyl-1-azaspiro[4.5]deca-3,6,9-trien-3-yl)benzonitrile

C23H16N2O2 — CID 122187198

IUPAC4-(1-methyl-2,8-dioxo-4-phenyl-1-azaspiro[4.5]deca-3,6,9-trien-3-yl)benzonitrile
SMILESCN1C(=O)C(c2ccc(C#N)cc2)=C(c2ccccc2)C12C=CC(=O)C=C2
InChIInChI=1S/C23H16N2O2/c1-25-22(27)20(17-9-7-16(15-24)8-10-17)21(18-5-3-2-4-6-18)23(25)13-11-19(26)12-14-23/h2-14H,1H3
InChIKeyLCHFWNHNQFPLOB-UHFFFAOYSA-N
MW352.39 g/mol
LogP3.37
Rot. Bonds2

About 4-(1-methyl-2,8-dioxo-4-phenyl-1-azaspiro[4.5]deca-3,6,9-trien-3-yl)benzonitrile

4-(1-methyl-2,8-dioxo-4-phenyl-1-azaspiro[4.5]deca-3,6,9-trien-3-yl)benzonitrile (PubChem CID 122187198) has the molecular formula C23H16N2O2 and a molecular weight of 352.39 g/mol. Its IUPAC name is 4-(1-methyl-2,8-dioxo-4-phenyl-1-azaspiro[4.5]deca-3,6,9-trien-3-yl)benzonitrile.

Molecular Properties

Compound Name4-(1-methyl-2,8-dioxo-4-phenyl-1-azaspiro[4.5]deca-3,6,9-trien-3-yl)benzonitrile
PubChem CID122187198
Molecular FormulaC23H16N2O2
Molecular Weight352.39 g/mol
Exact Mass352.12
IUPAC Name4-(1-methyl-2,8-dioxo-4-phenyl-1-azaspiro[4.5]deca-3,6,9-trien-3-yl)benzonitrile
SMILESCN1C(=O)C(c2ccc(C#N)cc2)=C(c2ccccc2)C12C=CC(=O)C=C2
InChIInChI=1S/C23H16N2O2/c1-25-22(27)20(17-9-7-16(15-24)8-10-17)21(18-5-3-2-4-6-18)23(25)13-11-19(26)12-14-23/h2-14H,1H3
InChIKeyLCHFWNHNQFPLOB-UHFFFAOYSA-N
XLogP3.37
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1-methyl-2,8-dioxo-4-phenyl-1-azaspiro[4.5]deca-3,6,9-trien-3-yl)benzonitrile?
The IUPAC name of 4-(1-methyl-2,8-dioxo-4-phenyl-1-azaspiro[4.5]deca-3,6,9-trien-3-yl)benzonitrile (CID 122187198) is 4-(1-methyl-2,8-dioxo-4-phenyl-1-azaspiro[4.5]deca-3,6,9-trien-3-yl)benzonitrile.
What is the SMILES notation for 4-(1-methyl-2,8-dioxo-4-phenyl-1-azaspiro[4.5]deca-3,6,9-trien-3-yl)benzonitrile?
The canonical SMILES for 4-(1-methyl-2,8-dioxo-4-phenyl-1-azaspiro[4.5]deca-3,6,9-trien-3-yl)benzonitrile is CN1C(=O)C(c2ccc(C#N)cc2)=C(c2ccccc2)C12C=CC(=O)C=C2.
What is the InChIKey of 4-(1-methyl-2,8-dioxo-4-phenyl-1-azaspiro[4.5]deca-3,6,9-trien-3-yl)benzonitrile?
The InChIKey is LCHFWNHNQFPLOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O2/c1-25-22(27)20(17-9-7-16(15-24)8-10-17)21(18-5-3-2-4-6-18)23(25)13-11-19(26)12-14-23/h2-14H,1H3.
What are the key properties of 4-(1-methyl-2,8-dioxo-4-phenyl-1-azaspiro[4.5]deca-3,6,9-trien-3-yl)benzonitrile?
4-(1-methyl-2,8-dioxo-4-phenyl-1-azaspiro[4.5]deca-3,6,9-trien-3-yl)benzonitrile has a molecular weight of 352.39 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methyl-2,8-dioxo-4-phenyl-1-azaspiro[4.5]deca-3,6,9-trien-3-yl)benzonitrile is sourced from PubChem (CID 122187198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).