2-[3-(1-cyano-2-oxo-2-phenylethylidene)-2,4,8,10-tetrazaspiro[5.5]undecan-9-ylidene]-3-oxo-3-phenylpropanenitrile

C25H22N6O2 — CID 11797291

IUPAC2-[3-(1-cyano-2-oxo-2-phenylethylidene)-2,4,8,10-tetrazaspiro[5.5]undecan-9-ylidene]-3-oxo-3-phenylpropanenitrile
SMILESN#CC(C(=O)c1ccccc1)=C1NCC2(CN1)CNC(=C(C#N)C(=O)c1ccccc1)NC2
InChIInChI=1S/C25H22N6O2/c26-11-19(21(32)17-7-3-1-4-8-17)23-28-13-25(14-29-23)15-30-24(31-16-25)20(12-27)22(33)18-9-5-2-6-10-18/h1-10,28-31H,13-16H2/b23-19-,24-20-
InChIKeyMDIZWUDVXNFZHW-SRPFLQSCSA-N
MW438.49 g/mol
LogP1.59
Rot. Bonds4

About 2-[3-(1-cyano-2-oxo-2-phenylethylidene)-2,4,8,10-tetrazaspiro[5.5]undecan-9-ylidene]-3-oxo-3-phenylpropanenitrile

2-[3-(1-cyano-2-oxo-2-phenylethylidene)-2,4,8,10-tetrazaspiro[5.5]undecan-9-ylidene]-3-oxo-3-phenylpropanenitrile (PubChem CID 11797291) has the molecular formula C25H22N6O2 and a molecular weight of 438.49 g/mol. Its IUPAC name is 2-[3-(1-cyano-2-oxo-2-phenylethylidene)-2,4,8,10-tetrazaspiro[5.5]undecan-9-ylidene]-3-oxo-3-phenylpropanenitrile.

Molecular Properties

Compound Name2-[3-(1-cyano-2-oxo-2-phenylethylidene)-2,4,8,10-tetrazaspiro[5.5]undecan-9-ylidene]-3-oxo-3-phenylpropanenitrile
PubChem CID11797291
Molecular FormulaC25H22N6O2
Molecular Weight438.49 g/mol
Exact Mass438.18
IUPAC Name2-[3-(1-cyano-2-oxo-2-phenylethylidene)-2,4,8,10-tetrazaspiro[5.5]undecan-9-ylidene]-3-oxo-3-phenylpropanenitrile
SMILESN#CC(C(=O)c1ccccc1)=C1NCC2(CN1)CNC(=C(C#N)C(=O)c1ccccc1)NC2
InChIInChI=1S/C25H22N6O2/c26-11-19(21(32)17-7-3-1-4-8-17)23-28-13-25(14-29-23)15-30-24(31-16-25)20(12-27)22(33)18-9-5-2-6-10-18/h1-10,28-31H,13-16H2/b23-19-,24-20-
InChIKeyMDIZWUDVXNFZHW-SRPFLQSCSA-N
XLogP1.59
TPSA129.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 51.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-3-oxo-2-(2-oxo-1H-indol-3-ylidene)-3-phenylpropanenitrile
CID 6069069
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
2-(1,3-diazepan-2-ylidene)-3-phenyl-3-sulfanylidenepropanenitrile
CID 11265368
3-oxo-3-phenyl-2-(3,3,5-trimethyl-2H-inden-1-ylidene)propanenitrile
CID 69428603
1,2-diphenylethane-1,2-dione bromide
CID 86754555
bis(1,2-diphenylethane-1,2-dione);dihydrochloride
CID 67930699
1,2-diphenylethane-1,2-dione;hydrofluoride
CID 158476796
1,2-diphenylethane-1,2-dione;iron
CID 70488368
1,2-diphenylethane-1,2-dione;sulfane
CID 159672950
1,2-diphenylbuta-2,3-dien-1-one
CID 44551870
(2Z)-2-hydroxyimino-3-oxo-3-phenylpropanenitrile
CID 84819208
(2E)-2-hydroxyimino-3-oxo-3-phenylpropanenitrile
CID 15731536

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-cyano-2-oxo-2-phenylethylidene)-2,4,8,10-tetrazaspiro[5.5]undecan-9-ylidene]-3-oxo-3-phenylpropanenitrile?
The IUPAC name of 2-[3-(1-cyano-2-oxo-2-phenylethylidene)-2,4,8,10-tetrazaspiro[5.5]undecan-9-ylidene]-3-oxo-3-phenylpropanenitrile (CID 11797291) is 2-[3-(1-cyano-2-oxo-2-phenylethylidene)-2,4,8,10-tetrazaspiro[5.5]undecan-9-ylidene]-3-oxo-3-phenylpropanenitrile.
What is the SMILES notation for 2-[3-(1-cyano-2-oxo-2-phenylethylidene)-2,4,8,10-tetrazaspiro[5.5]undecan-9-ylidene]-3-oxo-3-phenylpropanenitrile?
The canonical SMILES for 2-[3-(1-cyano-2-oxo-2-phenylethylidene)-2,4,8,10-tetrazaspiro[5.5]undecan-9-ylidene]-3-oxo-3-phenylpropanenitrile is N#CC(C(=O)c1ccccc1)=C1NCC2(CN1)CNC(=C(C#N)C(=O)c1ccccc1)NC2.
What is the InChIKey of 2-[3-(1-cyano-2-oxo-2-phenylethylidene)-2,4,8,10-tetrazaspiro[5.5]undecan-9-ylidene]-3-oxo-3-phenylpropanenitrile?
The InChIKey is MDIZWUDVXNFZHW-SRPFLQSCSA-N. The full InChI is InChI=1S/C25H22N6O2/c26-11-19(21(32)17-7-3-1-4-8-17)23-28-13-25(14-29-23)15-30-24(31-16-25)20(12-27)22(33)18-9-5-2-6-10-18/h1-10,28-31H,13-16H2/b23-19-,24-20-.
What are the key properties of 2-[3-(1-cyano-2-oxo-2-phenylethylidene)-2,4,8,10-tetrazaspiro[5.5]undecan-9-ylidene]-3-oxo-3-phenylpropanenitrile?
2-[3-(1-cyano-2-oxo-2-phenylethylidene)-2,4,8,10-tetrazaspiro[5.5]undecan-9-ylidene]-3-oxo-3-phenylpropanenitrile has a molecular weight of 438.49 g/mol, XLogP of 1.59, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-cyano-2-oxo-2-phenylethylidene)-2,4,8,10-tetrazaspiro[5.5]undecan-9-ylidene]-3-oxo-3-phenylpropanenitrile is sourced from PubChem (CID 11797291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).