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

C12H16N2O4 — CID 90357093

IUPACbutane;bis(pyrrole-2,5-dione)
SMILESCCCC.O=C1C=CC(=O)N1.O=C1C=CC(=O)N1
InChIInChI=1S/2C4H3NO2.C4H10/c2*6-3-1-2-4(7)5-3;1-3-4-2/h2*1-2H,(H,5,6,7);3-4H2,1-2H3
InChIKeyGEXMNXAEQLABPR-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.20
Rot. Bonds1

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

butane;bis(pyrrole-2,5-dione) (PubChem CID 90357093) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is butane;bis(pyrrole-2,5-dione).

Molecular Properties

Compound Namebutane;bis(pyrrole-2,5-dione)
PubChem CID90357093
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Namebutane;bis(pyrrole-2,5-dione)
SMILESCCCC.O=C1C=CC(=O)N1.O=C1C=CC(=O)N1
InChIInChI=1S/2C4H3NO2.C4H10/c2*6-3-1-2-4(7)5-3;1-3-4-2/h2*1-2H,(H,5,6,7);3-4H2,1-2H3
InChIKeyGEXMNXAEQLABPR-UHFFFAOYSA-N
XLogP0.20
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butane;bis(pyrrole-2,5-dione)?
The IUPAC name of butane;bis(pyrrole-2,5-dione) (CID 90357093) is butane;bis(pyrrole-2,5-dione).
What is the SMILES notation for butane;bis(pyrrole-2,5-dione)?
The canonical SMILES for butane;bis(pyrrole-2,5-dione) is CCCC.O=C1C=CC(=O)N1.O=C1C=CC(=O)N1.
What is the InChIKey of butane;bis(pyrrole-2,5-dione)?
The InChIKey is GEXMNXAEQLABPR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4H3NO2.C4H10/c2*6-3-1-2-4(7)5-3;1-3-4-2/h2*1-2H,(H,5,6,7);3-4H2,1-2H3.
What are the key properties of butane;bis(pyrrole-2,5-dione)?
butane;bis(pyrrole-2,5-dione) has a molecular weight of 252.27 g/mol, XLogP of 0.20, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butane;bis(pyrrole-2,5-dione) is sourced from PubChem (CID 90357093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).