2,2-dihydroxy-3-oxobutanenitrile;2-oxopropanoic acid;3-oxo-2-(triphenyl-λ5-phosphanylidene)butanenitrile;2-(triphenyl-λ5-phosphanylidene)acetonitrile

C49H43N3O7P2 — CID 91539951

IUPAC2,2-dihydroxy-3-oxobutanenitrile;2-oxopropanoic acid;3-oxo-2-(triphenyl-λ5-phosphanylidene)butanenitrile;2-(triphenyl-λ5-phosphanylidene)acetonitrile
SMILESCC(=O)C(=O)O.CC(=O)C(C#N)=P(c1ccccc1)(c1ccccc1)c1ccccc1.CC(=O)C(O)(O)C#N.N#CC=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H18NOP.C20H16NP.C4H5NO3.C3H4O3/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;21-16-17-22(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20;1-3(6)4(7,8)2-5;1-2(4)3(5)6/h2-16H,1H3;1-15,17H;7-8H,1H3;1H3,(H,5,6)
InChIKeyGWTULIYTDAWFEZ-UHFFFAOYSA-N
MW847.84 g/mol
LogP5.01
Rot. Bonds9

About 2,2-dihydroxy-3-oxobutanenitrile;2-oxopropanoic acid;3-oxo-2-(triphenyl-λ5-phosphanylidene)butanenitrile;2-(triphenyl-λ5-phosphanylidene)acetonitrile

2,2-dihydroxy-3-oxobutanenitrile;2-oxopropanoic acid;3-oxo-2-(triphenyl-λ5-phosphanylidene)butanenitrile;2-(triphenyl-λ5-phosphanylidene)acetonitrile (PubChem CID 91539951) has the molecular formula C49H43N3O7P2 and a molecular weight of 847.84 g/mol. Its IUPAC name is 2,2-dihydroxy-3-oxobutanenitrile;2-oxopropanoic acid;3-oxo-2-(triphenyl-λ5-phosphanylidene)butanenitrile;2-(triphenyl-λ5-phosphanylidene)acetonitrile.

Molecular Properties

Compound Name2,2-dihydroxy-3-oxobutanenitrile;2-oxopropanoic acid;3-oxo-2-(triphenyl-λ5-phosphanylidene)butanenitrile;2-(triphenyl-λ5-phosphanylidene)acetonitrile
PubChem CID91539951
Molecular FormulaC49H43N3O7P2
Molecular Weight847.84 g/mol
Exact Mass847.26
IUPAC Name2,2-dihydroxy-3-oxobutanenitrile;2-oxopropanoic acid;3-oxo-2-(triphenyl-λ5-phosphanylidene)butanenitrile;2-(triphenyl-λ5-phosphanylidene)acetonitrile
SMILESCC(=O)C(=O)O.CC(=O)C(C#N)=P(c1ccccc1)(c1ccccc1)c1ccccc1.CC(=O)C(O)(O)C#N.N#CC=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H18NOP.C20H16NP.C4H5NO3.C3H4O3/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;21-16-17-22(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20;1-3(6)4(7,8)2-5;1-2(4)3(5)6/h2-16H,1H3;1-15,17H;7-8H,1H3;1H3,(H,5,6)
InChIKeyGWTULIYTDAWFEZ-UHFFFAOYSA-N
XLogP5.01
TPSA200.34 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.84
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'cyanohydrins', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-oxopropanoyl cyanide;3-oxo-2-(triphenyl-λ5-phosphanylidene)butanenitrile
CID 91061358
3-oxo-5-phenyl-2-(triphenyl-λ5-phosphanylidene)hex-4-enenitrile
CID 142700214
3,5-dioxo-2,6-bis(triphenyl-λ5-phosphanylidene)heptanedinitrile
CID 101017061
(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
[3-tert-butyl-1-cyano-2-oxo-1-(triphenyl-λ5-phosphanylidene)heptan-3-yl]carbamic acid
CID 87987500
3-cyano-2-(triphenyl-λ5-phosphanylidene)propanoic acid
CID 122517879
[1-cyano-8,8-dimethyl-2-oxo-1-(triphenyl-λ5-phosphanylidene)nonan-3-yl]carbamic acid
CID 87987989

Frequently Asked Questions

What is the IUPAC name of 2,2-dihydroxy-3-oxobutanenitrile;2-oxopropanoic acid;3-oxo-2-(triphenyl-λ5-phosphanylidene)butanenitrile;2-(triphenyl-λ5-phosphanylidene)acetonitrile?
The IUPAC name of 2,2-dihydroxy-3-oxobutanenitrile;2-oxopropanoic acid;3-oxo-2-(triphenyl-λ5-phosphanylidene)butanenitrile;2-(triphenyl-λ5-phosphanylidene)acetonitrile (CID 91539951) is 2,2-dihydroxy-3-oxobutanenitrile;2-oxopropanoic acid;3-oxo-2-(triphenyl-λ5-phosphanylidene)butanenitrile;2-(triphenyl-λ5-phosphanylidene)acetonitrile.
What is the SMILES notation for 2,2-dihydroxy-3-oxobutanenitrile;2-oxopropanoic acid;3-oxo-2-(triphenyl-λ5-phosphanylidene)butanenitrile;2-(triphenyl-λ5-phosphanylidene)acetonitrile?
The canonical SMILES for 2,2-dihydroxy-3-oxobutanenitrile;2-oxopropanoic acid;3-oxo-2-(triphenyl-λ5-phosphanylidene)butanenitrile;2-(triphenyl-λ5-phosphanylidene)acetonitrile is CC(=O)C(=O)O.CC(=O)C(C#N)=P(c1ccccc1)(c1ccccc1)c1ccccc1.CC(=O)C(O)(O)C#N.N#CC=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2,2-dihydroxy-3-oxobutanenitrile;2-oxopropanoic acid;3-oxo-2-(triphenyl-λ5-phosphanylidene)butanenitrile;2-(triphenyl-λ5-phosphanylidene)acetonitrile?
The InChIKey is GWTULIYTDAWFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18NOP.C20H16NP.C4H5NO3.C3H4O3/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;21-16-17-22(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20;1-3(6)4(7,8)2-5;1-2(4)3(5)6/h2-16H,1H3;1-15,17H;7-8H,1H3;1H3,(H,5,6).
What are the key properties of 2,2-dihydroxy-3-oxobutanenitrile;2-oxopropanoic acid;3-oxo-2-(triphenyl-λ5-phosphanylidene)butanenitrile;2-(triphenyl-λ5-phosphanylidene)acetonitrile?
2,2-dihydroxy-3-oxobutanenitrile;2-oxopropanoic acid;3-oxo-2-(triphenyl-λ5-phosphanylidene)butanenitrile;2-(triphenyl-λ5-phosphanylidene)acetonitrile has a molecular weight of 847.84 g/mol, XLogP of 5.01, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dihydroxy-3-oxobutanenitrile;2-oxopropanoic acid;3-oxo-2-(triphenyl-λ5-phosphanylidene)butanenitrile;2-(triphenyl-λ5-phosphanylidene)acetonitrile is sourced from PubChem (CID 91539951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).