1,1-dimethyl-5,8-dioxo-2-(3-phenoxyphenyl)-4,6,7-trioxaspiro[2.5]octane-2-carbonitrile

C20H15NO6 — CID 141185584

IUPAC1,1-dimethyl-5,8-dioxo-2-(3-phenoxyphenyl)-4,6,7-trioxaspiro[2.5]octane-2-carbonitrile
SMILESCC1(C)C2(OC(=O)OOC2=O)C1(C#N)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C20H15NO6/c1-18(2)19(12-21,20(18)16(22)26-27-17(23)25-20)13-7-6-10-15(11-13)24-14-8-4-3-5-9-14/h3-11H,1-2H3
InChIKeyUGQFJZGMPBYWKZ-UHFFFAOYSA-N
MW365.34 g/mol
LogP3.64
Rot. Bonds3

About 1,1-dimethyl-5,8-dioxo-2-(3-phenoxyphenyl)-4,6,7-trioxaspiro[2.5]octane-2-carbonitrile

1,1-dimethyl-5,8-dioxo-2-(3-phenoxyphenyl)-4,6,7-trioxaspiro[2.5]octane-2-carbonitrile (PubChem CID 141185584) has the molecular formula C20H15NO6 and a molecular weight of 365.34 g/mol. Its IUPAC name is 1,1-dimethyl-5,8-dioxo-2-(3-phenoxyphenyl)-4,6,7-trioxaspiro[2.5]octane-2-carbonitrile.

Molecular Properties

Compound Name1,1-dimethyl-5,8-dioxo-2-(3-phenoxyphenyl)-4,6,7-trioxaspiro[2.5]octane-2-carbonitrile
PubChem CID141185584
Molecular FormulaC20H15NO6
Molecular Weight365.34 g/mol
Exact Mass365.09
IUPAC Name1,1-dimethyl-5,8-dioxo-2-(3-phenoxyphenyl)-4,6,7-trioxaspiro[2.5]octane-2-carbonitrile
SMILESCC1(C)C2(OC(=O)OOC2=O)C1(C#N)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C20H15NO6/c1-18(2)19(12-21,20(18)16(22)26-27-17(23)25-20)13-7-6-10-15(11-13)24-14-8-4-3-5-9-14/h3-11H,1-2H3
InChIKeyUGQFJZGMPBYWKZ-UHFFFAOYSA-N
XLogP3.64
TPSA94.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.34
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1,1-dimethyl-5,8-dioxo-2-(3-phenoxyphenyl)-4,6,7-trioxaspiro[2.5]octane-2-carbonitrile with MolForge

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Related Compounds

2,2-dimethyl-5-[(3-phenoxyphenyl)methylidene]-1,3-dioxane-4,6-dione
CID 168598804
3-amino-5-methyl-5-(4-phenoxyphenyl)-1,3-oxazolidine-2,4-dione
CID 151405336
3-methyl-3-(3-phenoxyphenyl)cyclobutane-1-carbaldehyde
CID 145039199
(1S,4S,5R)-4-amino-5-methyl-2-oxo-4-phenyl-3-azabicyclo[3.1.0]hexane-1,6,6-tricarbonitrile
CID 98640647
(2S)-2-(3-phenoxyphenyl)propanenitrile
CID 90362403
2-cyano-2-(2,2-dichloroethenyl)-3,3-dimethyl-1-[(3-phenoxyphenyl)methyl]cyclopropane-1-carboxylic acid
CID 131698687
5-[3-(3-methoxyphenoxy)phenyl]-5-methylimidazolidine-2,4-dione
CID 21179556
3-methoxy-3-(3-phenoxyphenyl)cyclobutane-1-carbaldehyde
CID 118951250
(5S)-2,2,5-trimethyl-5-phenyl-1,3-dioxolan-4-one
CID 129405830
4-methyl-4,5,5-triphenyl-1,3-oxazolidin-2-one
CID 67774393
1-ethenyl-4-methyl-4-(3-phenoxyphenyl)cyclohexan-1-ol
CID 129090086
(2R)-2-(3-phenoxyphenyl)-2-trimethylsilyloxyacetonitrile
CID 10935387

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-5,8-dioxo-2-(3-phenoxyphenyl)-4,6,7-trioxaspiro[2.5]octane-2-carbonitrile?
The IUPAC name of 1,1-dimethyl-5,8-dioxo-2-(3-phenoxyphenyl)-4,6,7-trioxaspiro[2.5]octane-2-carbonitrile (CID 141185584) is 1,1-dimethyl-5,8-dioxo-2-(3-phenoxyphenyl)-4,6,7-trioxaspiro[2.5]octane-2-carbonitrile.
What is the SMILES notation for 1,1-dimethyl-5,8-dioxo-2-(3-phenoxyphenyl)-4,6,7-trioxaspiro[2.5]octane-2-carbonitrile?
The canonical SMILES for 1,1-dimethyl-5,8-dioxo-2-(3-phenoxyphenyl)-4,6,7-trioxaspiro[2.5]octane-2-carbonitrile is CC1(C)C2(OC(=O)OOC2=O)C1(C#N)c1cccc(Oc2ccccc2)c1.
What is the InChIKey of 1,1-dimethyl-5,8-dioxo-2-(3-phenoxyphenyl)-4,6,7-trioxaspiro[2.5]octane-2-carbonitrile?
The InChIKey is UGQFJZGMPBYWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO6/c1-18(2)19(12-21,20(18)16(22)26-27-17(23)25-20)13-7-6-10-15(11-13)24-14-8-4-3-5-9-14/h3-11H,1-2H3.
What are the key properties of 1,1-dimethyl-5,8-dioxo-2-(3-phenoxyphenyl)-4,6,7-trioxaspiro[2.5]octane-2-carbonitrile?
1,1-dimethyl-5,8-dioxo-2-(3-phenoxyphenyl)-4,6,7-trioxaspiro[2.5]octane-2-carbonitrile has a molecular weight of 365.34 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-5,8-dioxo-2-(3-phenoxyphenyl)-4,6,7-trioxaspiro[2.5]octane-2-carbonitrile is sourced from PubChem (CID 141185584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).