3-hexan-3-ylpyrrole-2,5-dione

C10H15NO2 — CID 121483330

IUPAC3-hexan-3-ylpyrrole-2,5-dione
SMILESCCCC(CC)C1=CC(=O)NC1=O
InChIInChI=1S/C10H15NO2/c1-3-5-7(4-2)8-6-9(12)11-10(8)13/h6-7H,3-5H2,1-2H3,(H,11,12,13)
InChIKeyCNJFYXCYIYTFGK-UHFFFAOYSA-N
MW181.23 g/mol
LogP1.40
Rot. Bonds4

About 3-hexan-3-ylpyrrole-2,5-dione

3-hexan-3-ylpyrrole-2,5-dione (PubChem CID 121483330) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is 3-hexan-3-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-hexan-3-ylpyrrole-2,5-dione
PubChem CID121483330
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Name3-hexan-3-ylpyrrole-2,5-dione
SMILESCCCC(CC)C1=CC(=O)NC1=O
InChIInChI=1S/C10H15NO2/c1-3-5-7(4-2)8-6-9(12)11-10(8)13/h6-7H,3-5H2,1-2H3,(H,11,12,13)
InChIKeyCNJFYXCYIYTFGK-UHFFFAOYSA-N
XLogP1.40
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hexan-3-ylpyrrole-2,5-dione?
The IUPAC name of 3-hexan-3-ylpyrrole-2,5-dione (CID 121483330) is 3-hexan-3-ylpyrrole-2,5-dione.
What is the SMILES notation for 3-hexan-3-ylpyrrole-2,5-dione?
The canonical SMILES for 3-hexan-3-ylpyrrole-2,5-dione is CCCC(CC)C1=CC(=O)NC1=O.
What is the InChIKey of 3-hexan-3-ylpyrrole-2,5-dione?
The InChIKey is CNJFYXCYIYTFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2/c1-3-5-7(4-2)8-6-9(12)11-10(8)13/h6-7H,3-5H2,1-2H3,(H,11,12,13).
What are the key properties of 3-hexan-3-ylpyrrole-2,5-dione?
3-hexan-3-ylpyrrole-2,5-dione has a molecular weight of 181.23 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexan-3-ylpyrrole-2,5-dione is sourced from PubChem (CID 121483330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).