4-(2,2-difluoro-1,3-benzodioxol-4-yl)-2,5-dioxopyrrolidine-3-carbonitrile

C12H6F2N2O4 — CID 156600151

IUPAC4-(2,2-difluoro-1,3-benzodioxol-4-yl)-2,5-dioxopyrrolidine-3-carbonitrile
SMILESN#CC1C(=O)NC(=O)C1c1cccc2c1OC(F)(F)O2
InChIInChI=1S/C12H6F2N2O4/c13-12(14)19-7-3-1-2-5(9(7)20-12)8-6(4-15)10(17)16-11(8)18/h1-3,6,8H,(H,16,17,18)
InChIKeyFSDHMXFTGSHLPL-UHFFFAOYSA-N
MW280.19 g/mol
LogP0.89
Rot. Bonds1

About 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-2,5-dioxopyrrolidine-3-carbonitrile

4-(2,2-difluoro-1,3-benzodioxol-4-yl)-2,5-dioxopyrrolidine-3-carbonitrile (PubChem CID 156600151) has the molecular formula C12H6F2N2O4 and a molecular weight of 280.19 g/mol. Its IUPAC name is 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-2,5-dioxopyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name4-(2,2-difluoro-1,3-benzodioxol-4-yl)-2,5-dioxopyrrolidine-3-carbonitrile
PubChem CID156600151
Molecular FormulaC12H6F2N2O4
Molecular Weight280.19 g/mol
Exact Mass280.03
IUPAC Name4-(2,2-difluoro-1,3-benzodioxol-4-yl)-2,5-dioxopyrrolidine-3-carbonitrile
SMILESN#CC1C(=O)NC(=O)C1c1cccc2c1OC(F)(F)O2
InChIInChI=1S/C12H6F2N2O4/c13-12(14)19-7-3-1-2-5(9(7)20-12)8-6(4-15)10(17)16-11(8)18/h1-3,6,8H,(H,16,17,18)
InChIKeyFSDHMXFTGSHLPL-UHFFFAOYSA-N
XLogP0.89
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.19
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(2,2-difluoro-1,3-dioxaindan-4-yl)-2,5-dioxo-2,5-dihydro-1H-pyrrole-3-carbonitrile
CID 139595326
3-(2,2-Difluoro-2h-1,3-benzodioxol-4-yl)-4-hydroxy-2,5-pyrrolidinedione
CID 156600143
3-Carbamoyl-2-cyano-3-(2,2-difluoro-2h-1,3-benzodioxol-4-yl)propionic acid
CID 156600156
3-(2,2-Difluoro-1,3-benzodioxol-4-yl)pyrrole-2,5-dione
CID 67338895
(3S,4S)-1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 120949475
4-(2,2-Difluoro-1,3-benzodioxol-4-yl)-4-hydroxy-2,5-dioxo-3-pyrrolidinecarbonitrile
CID 177840830
4-(2,2-Difluoro-1,3-benzodioxol-4-yl)-1-hydroxy-2,5-dioxo-2,5-dihydro-1H-pyrrole-3-carbonitrile
CID 177840836
4-(2,2-Difluoro-1,3-benzodioxol-4-yl)-5-oxo-2,5-dihydro-1H-pyrrole-3-carbonitrile
CID 177840841
3-Cyano-2-(2,2-difluoro-1,3-benzodioxol-4-yl)propanamide
CID 177840856
3-(2,2-Difluoro-1,3-benzodioxol-4-yl)-4-hydroxy-1H-pyrrole-2,5-dione
CID 177840860
3-(1,3-Benzodioxol-4-yl)pyrrole-2,5-dione
CID 67338845
3-(2,2-Dimethyl-1,3-benzodioxol-4-yl)-3-methyl-1-sulfanylpyrrolidine-2,5-dione
CID 173426101

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-2,5-dioxopyrrolidine-3-carbonitrile?
The IUPAC name of 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-2,5-dioxopyrrolidine-3-carbonitrile (CID 156600151) is 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-2,5-dioxopyrrolidine-3-carbonitrile.
What is the SMILES notation for 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-2,5-dioxopyrrolidine-3-carbonitrile?
The canonical SMILES for 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-2,5-dioxopyrrolidine-3-carbonitrile is N#CC1C(=O)NC(=O)C1c1cccc2c1OC(F)(F)O2.
What is the InChIKey of 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-2,5-dioxopyrrolidine-3-carbonitrile?
The InChIKey is FSDHMXFTGSHLPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F2N2O4/c13-12(14)19-7-3-1-2-5(9(7)20-12)8-6(4-15)10(17)16-11(8)18/h1-3,6,8H,(H,16,17,18).
What are the key properties of 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-2,5-dioxopyrrolidine-3-carbonitrile?
4-(2,2-difluoro-1,3-benzodioxol-4-yl)-2,5-dioxopyrrolidine-3-carbonitrile has a molecular weight of 280.19 g/mol, XLogP of 0.89, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-2,5-dioxopyrrolidine-3-carbonitrile is sourced from PubChem (CID 156600151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).