4-[(5-methyl-4,9-dioxo-1-oxa-5-azaspiro[5.5]undeca-7,10-dien-3-yl)methyl]benzonitrile

C18H16N2O3 — CID 135365238

IUPAC4-[(5-methyl-4,9-dioxo-1-oxa-5-azaspiro[5.5]undeca-7,10-dien-3-yl)methyl]benzonitrile
SMILESCN1C(=O)C(Cc2ccc(C#N)cc2)COC12C=CC(=O)C=C2
InChIInChI=1S/C18H16N2O3/c1-20-17(22)15(10-13-2-4-14(11-19)5-3-13)12-23-18(20)8-6-16(21)7-9-18/h2-9,15H,10,12H2,1H3
InChIKeyIOABLHPJXRHEQO-UHFFFAOYSA-N
MW308.34 g/mol
LogP1.60
Rot. Bonds2

About 4-[(5-methyl-4,9-dioxo-1-oxa-5-azaspiro[5.5]undeca-7,10-dien-3-yl)methyl]benzonitrile

4-[(5-methyl-4,9-dioxo-1-oxa-5-azaspiro[5.5]undeca-7,10-dien-3-yl)methyl]benzonitrile (PubChem CID 135365238) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is 4-[(5-methyl-4,9-dioxo-1-oxa-5-azaspiro[5.5]undeca-7,10-dien-3-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(5-methyl-4,9-dioxo-1-oxa-5-azaspiro[5.5]undeca-7,10-dien-3-yl)methyl]benzonitrile
PubChem CID135365238
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name4-[(5-methyl-4,9-dioxo-1-oxa-5-azaspiro[5.5]undeca-7,10-dien-3-yl)methyl]benzonitrile
SMILESCN1C(=O)C(Cc2ccc(C#N)cc2)COC12C=CC(=O)C=C2
InChIInChI=1S/C18H16N2O3/c1-20-17(22)15(10-13-2-4-14(11-19)5-3-13)12-23-18(20)8-6-16(21)7-9-18/h2-9,15H,10,12H2,1H3
InChIKeyIOABLHPJXRHEQO-UHFFFAOYSA-N
XLogP1.60
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-methyl-4,9-dioxo-1-oxa-5-azaspiro[5.5]undeca-7,10-dien-3-yl)methyl]benzonitrile?
The IUPAC name of 4-[(5-methyl-4,9-dioxo-1-oxa-5-azaspiro[5.5]undeca-7,10-dien-3-yl)methyl]benzonitrile (CID 135365238) is 4-[(5-methyl-4,9-dioxo-1-oxa-5-azaspiro[5.5]undeca-7,10-dien-3-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(5-methyl-4,9-dioxo-1-oxa-5-azaspiro[5.5]undeca-7,10-dien-3-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(5-methyl-4,9-dioxo-1-oxa-5-azaspiro[5.5]undeca-7,10-dien-3-yl)methyl]benzonitrile is CN1C(=O)C(Cc2ccc(C#N)cc2)COC12C=CC(=O)C=C2.
What is the InChIKey of 4-[(5-methyl-4,9-dioxo-1-oxa-5-azaspiro[5.5]undeca-7,10-dien-3-yl)methyl]benzonitrile?
The InChIKey is IOABLHPJXRHEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3/c1-20-17(22)15(10-13-2-4-14(11-19)5-3-13)12-23-18(20)8-6-16(21)7-9-18/h2-9,15H,10,12H2,1H3.
What are the key properties of 4-[(5-methyl-4,9-dioxo-1-oxa-5-azaspiro[5.5]undeca-7,10-dien-3-yl)methyl]benzonitrile?
4-[(5-methyl-4,9-dioxo-1-oxa-5-azaspiro[5.5]undeca-7,10-dien-3-yl)methyl]benzonitrile has a molecular weight of 308.34 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methyl-4,9-dioxo-1-oxa-5-azaspiro[5.5]undeca-7,10-dien-3-yl)methyl]benzonitrile is sourced from PubChem (CID 135365238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).