1-nonylpyrrole-2,5-dione

C13H21NO2 — CID 512831

IUPAC1-nonylpyrrole-2,5-dione
SMILESCCCCCCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C13H21NO2/c1-2-3-4-5-6-7-8-11-14-12(15)9-10-13(14)16/h9-10H,2-8,11H2,1H3
InChIKeyUNJAMUMWPRRGHF-UHFFFAOYSA-N
MW223.32 g/mol
LogP2.66
Rot. Bonds8

About 1-nonylpyrrole-2,5-dione

1-nonylpyrrole-2,5-dione (PubChem CID 512831) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 1-nonylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-nonylpyrrole-2,5-dione
PubChem CID512831
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name1-nonylpyrrole-2,5-dione
SMILESCCCCCCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C13H21NO2/c1-2-3-4-5-6-7-8-11-14-12(15)9-10-13(14)16/h9-10H,2-8,11H2,1H3
InChIKeyUNJAMUMWPRRGHF-UHFFFAOYSA-N
XLogP2.66
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-nonylpyrrole-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-nonylpyrrole-2,5-dione?
The IUPAC name of 1-nonylpyrrole-2,5-dione (CID 512831) is 1-nonylpyrrole-2,5-dione.
What is the SMILES notation for 1-nonylpyrrole-2,5-dione?
The canonical SMILES for 1-nonylpyrrole-2,5-dione is CCCCCCCCCN1C(=O)C=CC1=O.
What is the InChIKey of 1-nonylpyrrole-2,5-dione?
The InChIKey is UNJAMUMWPRRGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-2-3-4-5-6-7-8-11-14-12(15)9-10-13(14)16/h9-10H,2-8,11H2,1H3.
What are the key properties of 1-nonylpyrrole-2,5-dione?
1-nonylpyrrole-2,5-dione has a molecular weight of 223.32 g/mol, XLogP of 2.66, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nonylpyrrole-2,5-dione is sourced from PubChem (CID 512831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).