3-[4-(2,5-dioxopyrrol-3-yl)butyl]pyrrole-2,5-dione

C12H12N2O4 — CID 19427116

IUPAC3-[4-(2,5-dioxopyrrol-3-yl)butyl]pyrrole-2,5-dione
SMILESO=C1C=C(CCCCC2=CC(=O)NC2=O)C(=O)N1
InChIInChI=1S/C12H12N2O4/c15-9-5-7(11(17)13-9)3-1-2-4-8-6-10(16)14-12(8)18/h5-6H,1-4H2,(H,13,15,17)(H,14,16,18)
InChIKeyBQJITCRVRYNXIN-UHFFFAOYSA-N
MW248.24 g/mol
LogP-0.29
Rot. Bonds5

About 3-[4-(2,5-dioxopyrrol-3-yl)butyl]pyrrole-2,5-dione

3-[4-(2,5-dioxopyrrol-3-yl)butyl]pyrrole-2,5-dione (PubChem CID 19427116) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is 3-[4-(2,5-dioxopyrrol-3-yl)butyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[4-(2,5-dioxopyrrol-3-yl)butyl]pyrrole-2,5-dione
PubChem CID19427116
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name3-[4-(2,5-dioxopyrrol-3-yl)butyl]pyrrole-2,5-dione
SMILESO=C1C=C(CCCCC2=CC(=O)NC2=O)C(=O)N1
InChIInChI=1S/C12H12N2O4/c15-9-5-7(11(17)13-9)3-1-2-4-8-6-10(16)14-12(8)18/h5-6H,1-4H2,(H,13,15,17)(H,14,16,18)
InChIKeyBQJITCRVRYNXIN-UHFFFAOYSA-N
XLogP-0.29
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 5-0.29
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-[4-(2,5-dioxopyrrol-3-yl)butyl]pyrrole-2,5-dione?
The IUPAC name of 3-[4-(2,5-dioxopyrrol-3-yl)butyl]pyrrole-2,5-dione (CID 19427116) is 3-[4-(2,5-dioxopyrrol-3-yl)butyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-[4-(2,5-dioxopyrrol-3-yl)butyl]pyrrole-2,5-dione?
The canonical SMILES for 3-[4-(2,5-dioxopyrrol-3-yl)butyl]pyrrole-2,5-dione is O=C1C=C(CCCCC2=CC(=O)NC2=O)C(=O)N1.
What is the InChIKey of 3-[4-(2,5-dioxopyrrol-3-yl)butyl]pyrrole-2,5-dione?
The InChIKey is BQJITCRVRYNXIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c15-9-5-7(11(17)13-9)3-1-2-4-8-6-10(16)14-12(8)18/h5-6H,1-4H2,(H,13,15,17)(H,14,16,18).
What are the key properties of 3-[4-(2,5-dioxopyrrol-3-yl)butyl]pyrrole-2,5-dione?
3-[4-(2,5-dioxopyrrol-3-yl)butyl]pyrrole-2,5-dione has a molecular weight of 248.24 g/mol, XLogP of -0.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,5-dioxopyrrol-3-yl)butyl]pyrrole-2,5-dione is sourced from PubChem (CID 19427116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).