1-hexyl-3,4-dimethylpyrrole-2,5-dione

C12H19NO2 — CID 54233146

IUPAC1-hexyl-3,4-dimethylpyrrole-2,5-dione
SMILESCCCCCCN1C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C12H19NO2/c1-4-5-6-7-8-13-11(14)9(2)10(3)12(13)15/h4-8H2,1-3H3
InChIKeyKMCQUOYVMDFZLE-UHFFFAOYSA-N
MW209.29 g/mol
LogP2.27
Rot. Bonds5

About 1-hexyl-3,4-dimethylpyrrole-2,5-dione

1-hexyl-3,4-dimethylpyrrole-2,5-dione (PubChem CID 54233146) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is 1-hexyl-3,4-dimethylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-hexyl-3,4-dimethylpyrrole-2,5-dione
PubChem CID54233146
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name1-hexyl-3,4-dimethylpyrrole-2,5-dione
SMILESCCCCCCN1C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C12H19NO2/c1-4-5-6-7-8-13-11(14)9(2)10(3)12(13)15/h4-8H2,1-3H3
InChIKeyKMCQUOYVMDFZLE-UHFFFAOYSA-N
XLogP2.27
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
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-hexyl-3,4-dimethylpyrrole-2,5-dione?
The IUPAC name of 1-hexyl-3,4-dimethylpyrrole-2,5-dione (CID 54233146) is 1-hexyl-3,4-dimethylpyrrole-2,5-dione.
What is the SMILES notation for 1-hexyl-3,4-dimethylpyrrole-2,5-dione?
The canonical SMILES for 1-hexyl-3,4-dimethylpyrrole-2,5-dione is CCCCCCN1C(=O)C(C)=C(C)C1=O.
What is the InChIKey of 1-hexyl-3,4-dimethylpyrrole-2,5-dione?
The InChIKey is KMCQUOYVMDFZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2/c1-4-5-6-7-8-13-11(14)9(2)10(3)12(13)15/h4-8H2,1-3H3.
What are the key properties of 1-hexyl-3,4-dimethylpyrrole-2,5-dione?
1-hexyl-3,4-dimethylpyrrole-2,5-dione has a molecular weight of 209.29 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-3,4-dimethylpyrrole-2,5-dione is sourced from PubChem (CID 54233146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).