4-amino-2-cyano-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-oxobutanoic acid

C12H8F2N2O5 — CID 156600156

IUPAC4-amino-2-cyano-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-oxobutanoic acid
SMILESN#CC(C(=O)O)C(C(N)=O)c1cccc2c1OC(F)(F)O2
InChIInChI=1S/C12H8F2N2O5/c13-12(14)20-7-3-1-2-5(9(7)21-12)8(10(16)17)6(4-15)11(18)19/h1-3,6,8H,(H2,16,17)(H,18,19)
InChIKeyQAYPGUMLQXOGDR-UHFFFAOYSA-N
MW298.20 g/mol
LogP0.80
Rot. Bonds4

About 4-amino-2-cyano-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-oxobutanoic acid

4-amino-2-cyano-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-oxobutanoic acid (PubChem CID 156600156) has the molecular formula C12H8F2N2O5 and a molecular weight of 298.20 g/mol. Its IUPAC name is 4-amino-2-cyano-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-cyano-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-oxobutanoic acid
PubChem CID156600156
Molecular FormulaC12H8F2N2O5
Molecular Weight298.20 g/mol
Exact Mass298.04
IUPAC Name4-amino-2-cyano-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-oxobutanoic acid
SMILESN#CC(C(=O)O)C(C(N)=O)c1cccc2c1OC(F)(F)O2
InChIInChI=1S/C12H8F2N2O5/c13-12(14)20-7-3-1-2-5(9(7)21-12)8(10(16)17)6(4-15)11(18)19/h1-3,6,8H,(H2,16,17)(H,18,19)
InChIKeyQAYPGUMLQXOGDR-UHFFFAOYSA-N
XLogP0.80
TPSA122.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.20
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-cyano-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-cyano-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-oxobutanoic acid (CID 156600156) is 4-amino-2-cyano-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-cyano-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-cyano-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-oxobutanoic acid is N#CC(C(=O)O)C(C(N)=O)c1cccc2c1OC(F)(F)O2.
What is the InChIKey of 4-amino-2-cyano-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-oxobutanoic acid?
The InChIKey is QAYPGUMLQXOGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F2N2O5/c13-12(14)20-7-3-1-2-5(9(7)21-12)8(10(16)17)6(4-15)11(18)19/h1-3,6,8H,(H2,16,17)(H,18,19).
What are the key properties of 4-amino-2-cyano-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-oxobutanoic acid?
4-amino-2-cyano-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-oxobutanoic acid has a molecular weight of 298.20 g/mol, XLogP of 0.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-cyano-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-oxobutanoic acid is sourced from PubChem (CID 156600156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).