ethane;pyrrole-2,5-dione

C10H21NO2 — CID 91507081

IUPACethane;pyrrole-2,5-dione
SMILESCC.CC.CC.O=C1C=CC(=O)N1
InChIInChI=1S/C4H3NO2.3C2H6/c6-3-1-2-4(7)5-3;3*1-2/h1-2H,(H,5,6,7);3*1-2H3
InChIKeyPBKRSZLOOAKCFV-UHFFFAOYSA-N
MW187.28 g/mol
LogP2.28
Rot. Bonds

About ethane;pyrrole-2,5-dione

ethane;pyrrole-2,5-dione (PubChem CID 91507081) has the molecular formula C10H21NO2 and a molecular weight of 187.28 g/mol. Its IUPAC name is ethane;pyrrole-2,5-dione.

Molecular Properties

Compound Nameethane;pyrrole-2,5-dione
PubChem CID91507081
Molecular FormulaC10H21NO2
Molecular Weight187.28 g/mol
Exact Mass187.16
IUPAC Nameethane;pyrrole-2,5-dione
SMILESCC.CC.CC.O=C1C=CC(=O)N1
InChIInChI=1S/C4H3NO2.3C2H6/c6-3-1-2-4(7)5-3;3*1-2/h1-2H,(H,5,6,7);3*1-2H3
InChIKeyPBKRSZLOOAKCFV-UHFFFAOYSA-N
XLogP2.28
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.28
LogP ≤ 52.28
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 ethane;pyrrole-2,5-dione?
The IUPAC name of ethane;pyrrole-2,5-dione (CID 91507081) is ethane;pyrrole-2,5-dione.
What is the SMILES notation for ethane;pyrrole-2,5-dione?
The canonical SMILES for ethane;pyrrole-2,5-dione is CC.CC.CC.O=C1C=CC(=O)N1.
What is the InChIKey of ethane;pyrrole-2,5-dione?
The InChIKey is PBKRSZLOOAKCFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3NO2.3C2H6/c6-3-1-2-4(7)5-3;3*1-2/h1-2H,(H,5,6,7);3*1-2H3.
What are the key properties of ethane;pyrrole-2,5-dione?
ethane;pyrrole-2,5-dione has a molecular weight of 187.28 g/mol, XLogP of 2.28, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;pyrrole-2,5-dione is sourced from PubChem (CID 91507081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).