butane;pyrrole-2,5-dione

C8H13NO2 — CID 70488824

IUPACbutane;pyrrole-2,5-dione
SMILESCCCC.O=C1C=CC(=O)N1
InChIInChI=1S/C4H3NO2.C4H10/c6-3-1-2-4(7)5-3;1-3-4-2/h1-2H,(H,5,6,7);3-4H2,1-2H3
InChIKeyMBAQOFIMVJQPOE-UHFFFAOYSA-N
MW155.20 g/mol
LogP1.01
Rot. Bonds1

About butane;pyrrole-2,5-dione

butane;pyrrole-2,5-dione (PubChem CID 70488824) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is butane;pyrrole-2,5-dione.

Molecular Properties

Compound Namebutane;pyrrole-2,5-dione
PubChem CID70488824
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Namebutane;pyrrole-2,5-dione
SMILESCCCC.O=C1C=CC(=O)N1
InChIInChI=1S/C4H3NO2.C4H10/c6-3-1-2-4(7)5-3;1-3-4-2/h1-2H,(H,5,6,7);3-4H2,1-2H3
InChIKeyMBAQOFIMVJQPOE-UHFFFAOYSA-N
XLogP1.01
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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;pyrrole-2,5-dione?
The IUPAC name of butane;pyrrole-2,5-dione (CID 70488824) is butane;pyrrole-2,5-dione.
What is the SMILES notation for butane;pyrrole-2,5-dione?
The canonical SMILES for butane;pyrrole-2,5-dione is CCCC.O=C1C=CC(=O)N1.
What is the InChIKey of butane;pyrrole-2,5-dione?
The InChIKey is MBAQOFIMVJQPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3NO2.C4H10/c6-3-1-2-4(7)5-3;1-3-4-2/h1-2H,(H,5,6,7);3-4H2,1-2H3.
What are the key properties of butane;pyrrole-2,5-dione?
butane;pyrrole-2,5-dione has a molecular weight of 155.20 g/mol, XLogP of 1.01, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butane;pyrrole-2,5-dione is sourced from PubChem (CID 70488824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).