3-[6-(2,5-dioxopyrrol-3-yl)-2,3,5,6-tetrafluorocyclohexa-2,4-dien-1-yl]pyrrole-2,5-dione

C14H6F4N2O4 — CID 70040175

IUPAC3-[6-(2,5-dioxopyrrol-3-yl)-2,3,5,6-tetrafluorocyclohexa-2,4-dien-1-yl]pyrrole-2,5-dione
SMILESO=C1C=C(C2C(F)=C(F)C=C(F)C2(F)C2=CC(=O)NC2=O)C(=O)N1
InChIInChI=1S/C14H6F4N2O4/c15-6-3-7(16)14(18,5-2-9(22)20-13(5)24)10(11(6)17)4-1-8(21)19-12(4)23/h1-3,10H,(H,19,21,23)(H,20,22,24)
InChIKeyTUWRWMDGKMFCEG-UHFFFAOYSA-N
MW342.20 g/mol
LogP0.49
Rot. Bonds2

About 3-[6-(2,5-dioxopyrrol-3-yl)-2,3,5,6-tetrafluorocyclohexa-2,4-dien-1-yl]pyrrole-2,5-dione

3-[6-(2,5-dioxopyrrol-3-yl)-2,3,5,6-tetrafluorocyclohexa-2,4-dien-1-yl]pyrrole-2,5-dione (PubChem CID 70040175) has the molecular formula C14H6F4N2O4 and a molecular weight of 342.20 g/mol. Its IUPAC name is 3-[6-(2,5-dioxopyrrol-3-yl)-2,3,5,6-tetrafluorocyclohexa-2,4-dien-1-yl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[6-(2,5-dioxopyrrol-3-yl)-2,3,5,6-tetrafluorocyclohexa-2,4-dien-1-yl]pyrrole-2,5-dione
PubChem CID70040175
Molecular FormulaC14H6F4N2O4
Molecular Weight342.20 g/mol
Exact Mass342.03
IUPAC Name3-[6-(2,5-dioxopyrrol-3-yl)-2,3,5,6-tetrafluorocyclohexa-2,4-dien-1-yl]pyrrole-2,5-dione
SMILESO=C1C=C(C2C(F)=C(F)C=C(F)C2(F)C2=CC(=O)NC2=O)C(=O)N1
InChIInChI=1S/C14H6F4N2O4/c15-6-3-7(16)14(18,5-2-9(22)20-13(5)24)10(11(6)17)4-1-8(21)19-12(4)23/h1-3,10H,(H,19,21,23)(H,20,22,24)
InChIKeyTUWRWMDGKMFCEG-UHFFFAOYSA-N
XLogP0.49
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.20
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(2,5-dioxopyrrol-3-yl)-2,3,5,6-tetrafluorocyclohexa-2,4-dien-1-yl]pyrrole-2,5-dione?
The IUPAC name of 3-[6-(2,5-dioxopyrrol-3-yl)-2,3,5,6-tetrafluorocyclohexa-2,4-dien-1-yl]pyrrole-2,5-dione (CID 70040175) is 3-[6-(2,5-dioxopyrrol-3-yl)-2,3,5,6-tetrafluorocyclohexa-2,4-dien-1-yl]pyrrole-2,5-dione.
What is the SMILES notation for 3-[6-(2,5-dioxopyrrol-3-yl)-2,3,5,6-tetrafluorocyclohexa-2,4-dien-1-yl]pyrrole-2,5-dione?
The canonical SMILES for 3-[6-(2,5-dioxopyrrol-3-yl)-2,3,5,6-tetrafluorocyclohexa-2,4-dien-1-yl]pyrrole-2,5-dione is O=C1C=C(C2C(F)=C(F)C=C(F)C2(F)C2=CC(=O)NC2=O)C(=O)N1.
What is the InChIKey of 3-[6-(2,5-dioxopyrrol-3-yl)-2,3,5,6-tetrafluorocyclohexa-2,4-dien-1-yl]pyrrole-2,5-dione?
The InChIKey is TUWRWMDGKMFCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6F4N2O4/c15-6-3-7(16)14(18,5-2-9(22)20-13(5)24)10(11(6)17)4-1-8(21)19-12(4)23/h1-3,10H,(H,19,21,23)(H,20,22,24).
What are the key properties of 3-[6-(2,5-dioxopyrrol-3-yl)-2,3,5,6-tetrafluorocyclohexa-2,4-dien-1-yl]pyrrole-2,5-dione?
3-[6-(2,5-dioxopyrrol-3-yl)-2,3,5,6-tetrafluorocyclohexa-2,4-dien-1-yl]pyrrole-2,5-dione has a molecular weight of 342.20 g/mol, XLogP of 0.49, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2,5-dioxopyrrol-3-yl)-2,3,5,6-tetrafluorocyclohexa-2,4-dien-1-yl]pyrrole-2,5-dione is sourced from PubChem (CID 70040175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).