3-methyl-1-[4-(3-methyl-2,5-dioxopyrrol-1-yl)butyl]pyrrole-2,5-dione

C14H16N2O4 — CID 19968748

IUPAC3-methyl-1-[4-(3-methyl-2,5-dioxopyrrol-1-yl)butyl]pyrrole-2,5-dione
SMILESCC1=CC(=O)N(CCCCN2C(=O)C=C(C)C2=O)C1=O
InChIInChI=1S/C14H16N2O4/c1-9-7-11(17)15(13(9)19)5-3-4-6-16-12(18)8-10(2)14(16)20/h7-8H,3-6H2,1-2H3
InChIKeyJAPKZMLTKBGNND-UHFFFAOYSA-N
MW276.29 g/mol
LogP0.40
Rot. Bonds5

About 3-methyl-1-[4-(3-methyl-2,5-dioxopyrrol-1-yl)butyl]pyrrole-2,5-dione

3-methyl-1-[4-(3-methyl-2,5-dioxopyrrol-1-yl)butyl]pyrrole-2,5-dione (PubChem CID 19968748) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 3-methyl-1-[4-(3-methyl-2,5-dioxopyrrol-1-yl)butyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-methyl-1-[4-(3-methyl-2,5-dioxopyrrol-1-yl)butyl]pyrrole-2,5-dione
PubChem CID19968748
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name3-methyl-1-[4-(3-methyl-2,5-dioxopyrrol-1-yl)butyl]pyrrole-2,5-dione
SMILESCC1=CC(=O)N(CCCCN2C(=O)C=C(C)C2=O)C1=O
InChIInChI=1S/C14H16N2O4/c1-9-7-11(17)15(13(9)19)5-3-4-6-16-12(18)8-10(2)14(16)20/h7-8H,3-6H2,1-2H3
InChIKeyJAPKZMLTKBGNND-UHFFFAOYSA-N
XLogP0.40
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 50.40
H-Bond Donors ≤ 50
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-methyl-1-[4-(3-methyl-2,5-dioxopyrrol-1-yl)butyl]pyrrole-2,5-dione?
The IUPAC name of 3-methyl-1-[4-(3-methyl-2,5-dioxopyrrol-1-yl)butyl]pyrrole-2,5-dione (CID 19968748) is 3-methyl-1-[4-(3-methyl-2,5-dioxopyrrol-1-yl)butyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-methyl-1-[4-(3-methyl-2,5-dioxopyrrol-1-yl)butyl]pyrrole-2,5-dione?
The canonical SMILES for 3-methyl-1-[4-(3-methyl-2,5-dioxopyrrol-1-yl)butyl]pyrrole-2,5-dione is CC1=CC(=O)N(CCCCN2C(=O)C=C(C)C2=O)C1=O.
What is the InChIKey of 3-methyl-1-[4-(3-methyl-2,5-dioxopyrrol-1-yl)butyl]pyrrole-2,5-dione?
The InChIKey is JAPKZMLTKBGNND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-9-7-11(17)15(13(9)19)5-3-4-6-16-12(18)8-10(2)14(16)20/h7-8H,3-6H2,1-2H3.
What are the key properties of 3-methyl-1-[4-(3-methyl-2,5-dioxopyrrol-1-yl)butyl]pyrrole-2,5-dione?
3-methyl-1-[4-(3-methyl-2,5-dioxopyrrol-1-yl)butyl]pyrrole-2,5-dione has a molecular weight of 276.29 g/mol, XLogP of 0.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-(3-methyl-2,5-dioxopyrrol-1-yl)butyl]pyrrole-2,5-dione is sourced from PubChem (CID 19968748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).