1-hexa-1,5-dien-3-ylpyrrolidine-2,5-dione

C10H13NO2 — CID 13487656

IUPAC1-hexa-1,5-dien-3-ylpyrrolidine-2,5-dione
SMILESC=CCC(C=C)N1C(=O)CCC1=O
InChIInChI=1S/C10H13NO2/c1-3-5-8(4-2)11-9(12)6-7-10(11)13/h3-4,8H,1-2,5-7H2
InChIKeyKEMLWGCMBXKEGA-UHFFFAOYSA-N
MW179.22 g/mol
LogP1.27
Rot. Bonds4

About 1-hexa-1,5-dien-3-ylpyrrolidine-2,5-dione

1-hexa-1,5-dien-3-ylpyrrolidine-2,5-dione (PubChem CID 13487656) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is 1-hexa-1,5-dien-3-ylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-hexa-1,5-dien-3-ylpyrrolidine-2,5-dione
PubChem CID13487656
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name1-hexa-1,5-dien-3-ylpyrrolidine-2,5-dione
SMILESC=CCC(C=C)N1C(=O)CCC1=O
InChIInChI=1S/C10H13NO2/c1-3-5-8(4-2)11-9(12)6-7-10(11)13/h3-4,8H,1-2,5-7H2
InChIKeyKEMLWGCMBXKEGA-UHFFFAOYSA-N
XLogP1.27
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hexa-1,5-dien-3-ylpyrrolidine-2,5-dione?
The IUPAC name of 1-hexa-1,5-dien-3-ylpyrrolidine-2,5-dione (CID 13487656) is 1-hexa-1,5-dien-3-ylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-hexa-1,5-dien-3-ylpyrrolidine-2,5-dione?
The canonical SMILES for 1-hexa-1,5-dien-3-ylpyrrolidine-2,5-dione is C=CCC(C=C)N1C(=O)CCC1=O.
What is the InChIKey of 1-hexa-1,5-dien-3-ylpyrrolidine-2,5-dione?
The InChIKey is KEMLWGCMBXKEGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c1-3-5-8(4-2)11-9(12)6-7-10(11)13/h3-4,8H,1-2,5-7H2.
What are the key properties of 1-hexa-1,5-dien-3-ylpyrrolidine-2,5-dione?
1-hexa-1,5-dien-3-ylpyrrolidine-2,5-dione has a molecular weight of 179.22 g/mol, XLogP of 1.27, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexa-1,5-dien-3-ylpyrrolidine-2,5-dione is sourced from PubChem (CID 13487656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).