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

C12H4F2N2O4 — CID 139595326

IUPAC4-(2,2-difluoro-1,3-benzodioxol-4-yl)-2,5-dioxopyrrole-3-carbonitrile
SMILESN#CC1=C(c2cccc3c2OC(F)(F)O3)C(=O)NC1=O
InChIInChI=1S/C12H4F2N2O4/c13-12(14)19-7-3-1-2-5(9(7)20-12)8-6(4-15)10(17)16-11(8)18/h1-3H,(H,16,17,18)
InChIKeyHWAHFPOFQKRSCB-UHFFFAOYSA-N
MW278.17 g/mol
LogP0.94
Rot. Bonds1

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

4-(2,2-difluoro-1,3-benzodioxol-4-yl)-2,5-dioxopyrrole-3-carbonitrile (PubChem CID 139595326) has the molecular formula C12H4F2N2O4 and a molecular weight of 278.17 g/mol. Its IUPAC name is 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-2,5-dioxopyrrole-3-carbonitrile.

Molecular Properties

Compound Name4-(2,2-difluoro-1,3-benzodioxol-4-yl)-2,5-dioxopyrrole-3-carbonitrile
PubChem CID139595326
Molecular FormulaC12H4F2N2O4
Molecular Weight278.17 g/mol
Exact Mass278.01
IUPAC Name4-(2,2-difluoro-1,3-benzodioxol-4-yl)-2,5-dioxopyrrole-3-carbonitrile
SMILESN#CC1=C(c2cccc3c2OC(F)(F)O3)C(=O)NC1=O
InChIInChI=1S/C12H4F2N2O4/c13-12(14)19-7-3-1-2-5(9(7)20-12)8-6(4-15)10(17)16-11(8)18/h1-3H,(H,16,17,18)
InChIKeyHWAHFPOFQKRSCB-UHFFFAOYSA-N
XLogP0.94
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.17
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-2,5-dioxopyrrole-3-carbonitrile?
The IUPAC name of 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-2,5-dioxopyrrole-3-carbonitrile (CID 139595326) is 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-2,5-dioxopyrrole-3-carbonitrile.
What is the SMILES notation for 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-2,5-dioxopyrrole-3-carbonitrile?
The canonical SMILES for 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-2,5-dioxopyrrole-3-carbonitrile is N#CC1=C(c2cccc3c2OC(F)(F)O3)C(=O)NC1=O.
What is the InChIKey of 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-2,5-dioxopyrrole-3-carbonitrile?
The InChIKey is HWAHFPOFQKRSCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4F2N2O4/c13-12(14)19-7-3-1-2-5(9(7)20-12)8-6(4-15)10(17)16-11(8)18/h1-3H,(H,16,17,18).
What are the key properties of 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-2,5-dioxopyrrole-3-carbonitrile?
4-(2,2-difluoro-1,3-benzodioxol-4-yl)-2,5-dioxopyrrole-3-carbonitrile has a molecular weight of 278.17 g/mol, XLogP of 0.94, 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-dioxopyrrole-3-carbonitrile is sourced from PubChem (CID 139595326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).