3-[5-(2,5-dioxopyrrol-3-yl)pentyl]pyrrole-2,5-dione

C13H14N2O4 — CID 57350808

IUPAC3-[5-(2,5-dioxopyrrol-3-yl)pentyl]pyrrole-2,5-dione
SMILESO=C1C=C(CCCCCC2=CC(=O)NC2=O)C(=O)N1
InChIInChI=1S/C13H14N2O4/c16-10-6-8(12(18)14-10)4-2-1-3-5-9-7-11(17)15-13(9)19/h6-7H,1-5H2,(H,14,16,18)(H,15,17,19)
InChIKeyMLQOBAVNEYVNHT-UHFFFAOYSA-N
MW262.26 g/mol
LogP0.10
Rot. Bonds6

About 3-[5-(2,5-dioxopyrrol-3-yl)pentyl]pyrrole-2,5-dione

3-[5-(2,5-dioxopyrrol-3-yl)pentyl]pyrrole-2,5-dione (PubChem CID 57350808) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is 3-[5-(2,5-dioxopyrrol-3-yl)pentyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[5-(2,5-dioxopyrrol-3-yl)pentyl]pyrrole-2,5-dione
PubChem CID57350808
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name3-[5-(2,5-dioxopyrrol-3-yl)pentyl]pyrrole-2,5-dione
SMILESO=C1C=C(CCCCCC2=CC(=O)NC2=O)C(=O)N1
InChIInChI=1S/C13H14N2O4/c16-10-6-8(12(18)14-10)4-2-1-3-5-9-7-11(17)15-13(9)19/h6-7H,1-5H2,(H,14,16,18)(H,15,17,19)
InChIKeyMLQOBAVNEYVNHT-UHFFFAOYSA-N
XLogP0.10
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,5-dioxopyrrol-3-yl)pentyl]pyrrole-2,5-dione?
The IUPAC name of 3-[5-(2,5-dioxopyrrol-3-yl)pentyl]pyrrole-2,5-dione (CID 57350808) is 3-[5-(2,5-dioxopyrrol-3-yl)pentyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-[5-(2,5-dioxopyrrol-3-yl)pentyl]pyrrole-2,5-dione?
The canonical SMILES for 3-[5-(2,5-dioxopyrrol-3-yl)pentyl]pyrrole-2,5-dione is O=C1C=C(CCCCCC2=CC(=O)NC2=O)C(=O)N1.
What is the InChIKey of 3-[5-(2,5-dioxopyrrol-3-yl)pentyl]pyrrole-2,5-dione?
The InChIKey is MLQOBAVNEYVNHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c16-10-6-8(12(18)14-10)4-2-1-3-5-9-7-11(17)15-13(9)19/h6-7H,1-5H2,(H,14,16,18)(H,15,17,19).
What are the key properties of 3-[5-(2,5-dioxopyrrol-3-yl)pentyl]pyrrole-2,5-dione?
3-[5-(2,5-dioxopyrrol-3-yl)pentyl]pyrrole-2,5-dione has a molecular weight of 262.26 g/mol, XLogP of 0.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,5-dioxopyrrol-3-yl)pentyl]pyrrole-2,5-dione is sourced from PubChem (CID 57350808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).