2-oxopropanoyl cyanide;3-oxo-2-(triphenyl-λ5-phosphanylidene)butanenitrile

C26H21N2O3P — CID 91061358

IUPAC2-oxopropanoyl cyanide;3-oxo-2-(triphenyl-λ5-phosphanylidene)butanenitrile
SMILESCC(=O)C(=O)C#N.CC(=O)C(C#N)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H18NOP.C4H3NO2/c1-18(24)22(17-23)25(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21;1-3(6)4(7)2-5/h2-16H,1H3;1H3
InChIKeyRQWNFUSHYDSPLC-UHFFFAOYSA-N
MW440.44 g/mol
LogP2.93
Rot. Bonds5

About 2-oxopropanoyl cyanide;3-oxo-2-(triphenyl-λ5-phosphanylidene)butanenitrile

2-oxopropanoyl cyanide;3-oxo-2-(triphenyl-λ5-phosphanylidene)butanenitrile (PubChem CID 91061358) has the molecular formula C26H21N2O3P and a molecular weight of 440.44 g/mol. Its IUPAC name is 2-oxopropanoyl cyanide;3-oxo-2-(triphenyl-λ5-phosphanylidene)butanenitrile.

Molecular Properties

Compound Name2-oxopropanoyl cyanide;3-oxo-2-(triphenyl-λ5-phosphanylidene)butanenitrile
PubChem CID91061358
Molecular FormulaC26H21N2O3P
Molecular Weight440.44 g/mol
Exact Mass440.13
IUPAC Name2-oxopropanoyl cyanide;3-oxo-2-(triphenyl-λ5-phosphanylidene)butanenitrile
SMILESCC(=O)C(=O)C#N.CC(=O)C(C#N)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H18NOP.C4H3NO2/c1-18(24)22(17-23)25(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21;1-3(6)4(7)2-5/h2-16H,1H3;1H3
InChIKeyRQWNFUSHYDSPLC-UHFFFAOYSA-N
XLogP2.93
TPSA98.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.44
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'acyl_cyanide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

3,5-dioxo-2,6-bis(triphenyl-λ5-phosphanylidene)heptanedinitrile
CID 101017061
3-oxo-5-phenyl-2-(triphenyl-λ5-phosphanylidene)hex-4-enenitrile
CID 142700214
2,2-dihydroxy-3-oxobutanenitrile;2-oxopropanoic acid;3-oxo-2-(triphenyl-λ5-phosphanylidene)butanenitrile;2-(triphenyl-λ5-phosphanylidene)acetonitrile
CID 91539951
(5S)-5-methyl-3,6-dioxo-2-(triphenyl-λ5-phosphanylidene)heptanenitrile
CID 135193895
4-oxo-3-(triphenyl-λ5-phosphanylidene)pentanenitrile
CID 159827333
3-oxo-5-phenyl-2-(triphenyl-λ5-phosphanylidene)pentanenitrile
CID 142700211
2-(triphenyl-λ5-phosphanylidene)propanoic acid
CID 13030225
methyl (4R,5R)-5-[2-cyano-2-(triphenyl-λ5-phosphanylidene)acetyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 98167913
methyl 5-[2-cyano-2-(triphenyl-λ5-phosphanylidene)acetyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 117070657
2-trimethylsilyl-2-(triphenyl-lambda5-phosphanylidene)acetonitrile
CID 11199639
1-phenyl-1-(triphenyl-λ5-phosphanylidene)butane-2,3-dione
CID 134924093
[3-tert-butyl-1-cyano-2-oxo-1-(triphenyl-λ5-phosphanylidene)heptan-3-yl]carbamic acid
CID 87987500

Frequently Asked Questions

What is the IUPAC name of 2-oxopropanoyl cyanide;3-oxo-2-(triphenyl-λ5-phosphanylidene)butanenitrile?
The IUPAC name of 2-oxopropanoyl cyanide;3-oxo-2-(triphenyl-λ5-phosphanylidene)butanenitrile (CID 91061358) is 2-oxopropanoyl cyanide;3-oxo-2-(triphenyl-λ5-phosphanylidene)butanenitrile.
What is the SMILES notation for 2-oxopropanoyl cyanide;3-oxo-2-(triphenyl-λ5-phosphanylidene)butanenitrile?
The canonical SMILES for 2-oxopropanoyl cyanide;3-oxo-2-(triphenyl-λ5-phosphanylidene)butanenitrile is CC(=O)C(=O)C#N.CC(=O)C(C#N)=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-oxopropanoyl cyanide;3-oxo-2-(triphenyl-λ5-phosphanylidene)butanenitrile?
The InChIKey is RQWNFUSHYDSPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18NOP.C4H3NO2/c1-18(24)22(17-23)25(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21;1-3(6)4(7)2-5/h2-16H,1H3;1H3.
What are the key properties of 2-oxopropanoyl cyanide;3-oxo-2-(triphenyl-λ5-phosphanylidene)butanenitrile?
2-oxopropanoyl cyanide;3-oxo-2-(triphenyl-λ5-phosphanylidene)butanenitrile has a molecular weight of 440.44 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxopropanoyl cyanide;3-oxo-2-(triphenyl-λ5-phosphanylidene)butanenitrile is sourced from PubChem (CID 91061358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).