hexane;bis(pyrrole-2,5-dione)

C14H20N2O4 — CID 66958433

IUPAChexane;bis(pyrrole-2,5-dione)
SMILESCCCCCC.O=C1C=CC(=O)N1.O=C1C=CC(=O)N1
InChIInChI=1S/C6H14.2C4H3NO2/c1-3-5-6-4-2;2*6-3-1-2-4(7)5-3/h3-6H2,1-2H3;2*1-2H,(H,5,6,7)
InChIKeyBBACCYIFHVZLFO-UHFFFAOYSA-N
MW280.32 g/mol
LogP0.98
Rot. Bonds3

About hexane;bis(pyrrole-2,5-dione)

hexane;bis(pyrrole-2,5-dione) (PubChem CID 66958433) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is hexane;bis(pyrrole-2,5-dione).

Molecular Properties

Compound Namehexane;bis(pyrrole-2,5-dione)
PubChem CID66958433
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Namehexane;bis(pyrrole-2,5-dione)
SMILESCCCCCC.O=C1C=CC(=O)N1.O=C1C=CC(=O)N1
InChIInChI=1S/C6H14.2C4H3NO2/c1-3-5-6-4-2;2*6-3-1-2-4(7)5-3/h3-6H2,1-2H3;2*1-2H,(H,5,6,7)
InChIKeyBBACCYIFHVZLFO-UHFFFAOYSA-N
XLogP0.98
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 hexane;bis(pyrrole-2,5-dione)?
The IUPAC name of hexane;bis(pyrrole-2,5-dione) (CID 66958433) is hexane;bis(pyrrole-2,5-dione).
What is the SMILES notation for hexane;bis(pyrrole-2,5-dione)?
The canonical SMILES for hexane;bis(pyrrole-2,5-dione) is CCCCCC.O=C1C=CC(=O)N1.O=C1C=CC(=O)N1.
What is the InChIKey of hexane;bis(pyrrole-2,5-dione)?
The InChIKey is BBACCYIFHVZLFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14.2C4H3NO2/c1-3-5-6-4-2;2*6-3-1-2-4(7)5-3/h3-6H2,1-2H3;2*1-2H,(H,5,6,7).
What are the key properties of hexane;bis(pyrrole-2,5-dione)?
hexane;bis(pyrrole-2,5-dione) has a molecular weight of 280.32 g/mol, XLogP of 0.98, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexane;bis(pyrrole-2,5-dione) is sourced from PubChem (CID 66958433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).