1-(5-oxohexyl)pyrrole-2,5-dione

C10H13NO3 — CID 20591599

IUPAC1-(5-oxohexyl)pyrrole-2,5-dione
SMILESCC(=O)CCCCN1C(=O)C=CC1=O
InChIInChI=1S/C10H13NO3/c1-8(12)4-2-3-7-11-9(13)5-6-10(11)14/h5-6H,2-4,7H2,1H3
InChIKeyTVQZSAXLRATVCK-UHFFFAOYSA-N
MW195.22 g/mol
LogP0.67
Rot. Bonds5

About 1-(5-oxohexyl)pyrrole-2,5-dione

1-(5-oxohexyl)pyrrole-2,5-dione (PubChem CID 20591599) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is 1-(5-oxohexyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(5-oxohexyl)pyrrole-2,5-dione
PubChem CID20591599
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Name1-(5-oxohexyl)pyrrole-2,5-dione
SMILESCC(=O)CCCCN1C(=O)C=CC1=O
InChIInChI=1S/C10H13NO3/c1-8(12)4-2-3-7-11-9(13)5-6-10(11)14/h5-6H,2-4,7H2,1H3
InChIKeyTVQZSAXLRATVCK-UHFFFAOYSA-N
XLogP0.67
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(5-oxohexyl)pyrrole-2,5-dione?
The IUPAC name of 1-(5-oxohexyl)pyrrole-2,5-dione (CID 20591599) is 1-(5-oxohexyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(5-oxohexyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(5-oxohexyl)pyrrole-2,5-dione is CC(=O)CCCCN1C(=O)C=CC1=O.
What is the InChIKey of 1-(5-oxohexyl)pyrrole-2,5-dione?
The InChIKey is TVQZSAXLRATVCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3/c1-8(12)4-2-3-7-11-9(13)5-6-10(11)14/h5-6H,2-4,7H2,1H3.
What are the key properties of 1-(5-oxohexyl)pyrrole-2,5-dione?
1-(5-oxohexyl)pyrrole-2,5-dione has a molecular weight of 195.22 g/mol, XLogP of 0.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-oxohexyl)pyrrole-2,5-dione is sourced from PubChem (CID 20591599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).