1-(4-methylperoxybutyl)pyrrole-2,5-dione

C9H13NO4 — CID 20805365

IUPAC1-(4-methylperoxybutyl)pyrrole-2,5-dione
SMILESCOOCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C9H13NO4/c1-13-14-7-3-2-6-10-8(11)4-5-9(10)12/h4-5H,2-3,6-7H2,1H3
InChIKeyXRBRZIVXTGNNMF-UHFFFAOYSA-N
MW199.21 g/mol
LogP0.27
Rot. Bonds6

About 1-(4-methylperoxybutyl)pyrrole-2,5-dione

1-(4-methylperoxybutyl)pyrrole-2,5-dione (PubChem CID 20805365) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is 1-(4-methylperoxybutyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(4-methylperoxybutyl)pyrrole-2,5-dione
PubChem CID20805365
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Name1-(4-methylperoxybutyl)pyrrole-2,5-dione
SMILESCOOCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C9H13NO4/c1-13-14-7-3-2-6-10-8(11)4-5-9(10)12/h4-5H,2-3,6-7H2,1H3
InChIKeyXRBRZIVXTGNNMF-UHFFFAOYSA-N
XLogP0.27
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylperoxybutyl)pyrrole-2,5-dione?
The IUPAC name of 1-(4-methylperoxybutyl)pyrrole-2,5-dione (CID 20805365) is 1-(4-methylperoxybutyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(4-methylperoxybutyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(4-methylperoxybutyl)pyrrole-2,5-dione is COOCCCCN1C(=O)C=CC1=O.
What is the InChIKey of 1-(4-methylperoxybutyl)pyrrole-2,5-dione?
The InChIKey is XRBRZIVXTGNNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4/c1-13-14-7-3-2-6-10-8(11)4-5-9(10)12/h4-5H,2-3,6-7H2,1H3.
What are the key properties of 1-(4-methylperoxybutyl)pyrrole-2,5-dione?
1-(4-methylperoxybutyl)pyrrole-2,5-dione has a molecular weight of 199.21 g/mol, XLogP of 0.27, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylperoxybutyl)pyrrole-2,5-dione is sourced from PubChem (CID 20805365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).