2,3-dicyano-4-ethoxy-4-oxobutanoic acid

C8H8N2O4 — CID 90947432

IUPAC2,3-dicyano-4-ethoxy-4-oxobutanoic acid
SMILESCCOC(=O)C(C#N)C(C#N)C(=O)O
InChIInChI=1S/C8H8N2O4/c1-2-14-8(13)6(4-10)5(3-9)7(11)12/h5-6H,2H2,1H3,(H,11,12)
InChIKeyITEDWOQKIOEYNC-UHFFFAOYSA-N
MW196.16 g/mol
LogP-0.09
Rot. Bonds4

About 2,3-dicyano-4-ethoxy-4-oxobutanoic acid

2,3-dicyano-4-ethoxy-4-oxobutanoic acid (PubChem CID 90947432) has the molecular formula C8H8N2O4 and a molecular weight of 196.16 g/mol. Its IUPAC name is 2,3-dicyano-4-ethoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name2,3-dicyano-4-ethoxy-4-oxobutanoic acid
PubChem CID90947432
Molecular FormulaC8H8N2O4
Molecular Weight196.16 g/mol
Exact Mass196.05
IUPAC Name2,3-dicyano-4-ethoxy-4-oxobutanoic acid
SMILESCCOC(=O)C(C#N)C(C#N)C(=O)O
InChIInChI=1S/C8H8N2O4/c1-2-14-8(13)6(4-10)5(3-9)7(11)12/h5-6H,2H2,1H3,(H,11,12)
InChIKeyITEDWOQKIOEYNC-UHFFFAOYSA-N
XLogP-0.09
TPSA111.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.16
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

diethyl 2-cyano-3-pentylbutanedioate
CID 12743785
ethyl 2-cyano-3-methyl-5-oxohexanoate
CID 11019822
ethyl 2-cyano-3,4-dimethyl-5-oxohexanoate
CID 121223182
ethyl 2-cyano-3-phenylpentanoate
CID 519797
ethyl 3-but-3-enyl-2-cyanohept-6-enoate
CID 117060496
[(1S)-1-cyano-2-ethoxy-2-oxoethyl]azanium
CID 6955332
diethyl 2,4-dicyanopentanedioate
CID 15932776
diethyl 2-(dicyanomethyl)butanedioate
CID 11195758
ethyl 2-cyano-5-oxo-3,5-diphenylpentanoate
CID 11088527
ethyl 2-cyano-5-methyl-3-(nitromethyl)hexanoate
CID 10868456
potassium 2-cyano-3-ethoxy-3-oxopropan-1-olate
CID 21019425
ethyl 2-cyano-2-(hydroxyamino)acetate;uranium
CID 170168118

Frequently Asked Questions

What is the IUPAC name of 2,3-dicyano-4-ethoxy-4-oxobutanoic acid?
The IUPAC name of 2,3-dicyano-4-ethoxy-4-oxobutanoic acid (CID 90947432) is 2,3-dicyano-4-ethoxy-4-oxobutanoic acid.
What is the SMILES notation for 2,3-dicyano-4-ethoxy-4-oxobutanoic acid?
The canonical SMILES for 2,3-dicyano-4-ethoxy-4-oxobutanoic acid is CCOC(=O)C(C#N)C(C#N)C(=O)O.
What is the InChIKey of 2,3-dicyano-4-ethoxy-4-oxobutanoic acid?
The InChIKey is ITEDWOQKIOEYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O4/c1-2-14-8(13)6(4-10)5(3-9)7(11)12/h5-6H,2H2,1H3,(H,11,12).
What are the key properties of 2,3-dicyano-4-ethoxy-4-oxobutanoic acid?
2,3-dicyano-4-ethoxy-4-oxobutanoic acid has a molecular weight of 196.16 g/mol, XLogP of -0.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dicyano-4-ethoxy-4-oxobutanoic acid is sourced from PubChem (CID 90947432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).