1-octylpyrrole-2,5-dione

C12H19NO2 — CID 512829

IUPAC1-octylpyrrole-2,5-dione
SMILESCCCCCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C12H19NO2/c1-2-3-4-5-6-7-10-13-11(14)8-9-12(13)15/h8-9H,2-7,10H2,1H3
InChIKeyKIKBJYQCJJXCBZ-UHFFFAOYSA-N
MW209.29 g/mol
LogP2.27
Rot. Bonds7

About 1-octylpyrrole-2,5-dione

1-octylpyrrole-2,5-dione (PubChem CID 512829) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is 1-octylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-octylpyrrole-2,5-dione
PubChem CID512829
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name1-octylpyrrole-2,5-dione
SMILESCCCCCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C12H19NO2/c1-2-3-4-5-6-7-10-13-11(14)8-9-12(13)15/h8-9H,2-7,10H2,1H3
InChIKeyKIKBJYQCJJXCBZ-UHFFFAOYSA-N
XLogP2.27
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 52.27
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-octylpyrrole-2,5-dione?
The IUPAC name of 1-octylpyrrole-2,5-dione (CID 512829) is 1-octylpyrrole-2,5-dione.
What is the SMILES notation for 1-octylpyrrole-2,5-dione?
The canonical SMILES for 1-octylpyrrole-2,5-dione is CCCCCCCCN1C(=O)C=CC1=O.
What is the InChIKey of 1-octylpyrrole-2,5-dione?
The InChIKey is KIKBJYQCJJXCBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2/c1-2-3-4-5-6-7-10-13-11(14)8-9-12(13)15/h8-9H,2-7,10H2,1H3.
What are the key properties of 1-octylpyrrole-2,5-dione?
1-octylpyrrole-2,5-dione has a molecular weight of 209.29 g/mol, XLogP of 2.27, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octylpyrrole-2,5-dione is sourced from PubChem (CID 512829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).