ethane;1-(3-oxobutan-2-yl)pyrrole-2,5-dione

C10H15NO3 — CID 176999614

IUPACethane;1-(3-oxobutan-2-yl)pyrrole-2,5-dione
SMILESCC.CC(=O)C(C)N1C(=O)C=CC1=O
InChIInChI=1S/C8H9NO3.C2H6/c1-5(6(2)10)9-7(11)3-4-8(9)12;1-2/h3-5H,1-2H3;1-2H3
InChIKeyUEXJYGZCCJUDCL-UHFFFAOYSA-N
MW197.23 g/mol
LogP0.92
Rot. Bonds2

About ethane;1-(3-oxobutan-2-yl)pyrrole-2,5-dione

ethane;1-(3-oxobutan-2-yl)pyrrole-2,5-dione (PubChem CID 176999614) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is ethane;1-(3-oxobutan-2-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Nameethane;1-(3-oxobutan-2-yl)pyrrole-2,5-dione
PubChem CID176999614
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Nameethane;1-(3-oxobutan-2-yl)pyrrole-2,5-dione
SMILESCC.CC(=O)C(C)N1C(=O)C=CC1=O
InChIInChI=1S/C8H9NO3.C2H6/c1-5(6(2)10)9-7(11)3-4-8(9)12;1-2/h3-5H,1-2H3;1-2H3
InChIKeyUEXJYGZCCJUDCL-UHFFFAOYSA-N
XLogP0.92
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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;1-(3-oxobutan-2-yl)pyrrole-2,5-dione?
The IUPAC name of ethane;1-(3-oxobutan-2-yl)pyrrole-2,5-dione (CID 176999614) is ethane;1-(3-oxobutan-2-yl)pyrrole-2,5-dione.
What is the SMILES notation for ethane;1-(3-oxobutan-2-yl)pyrrole-2,5-dione?
The canonical SMILES for ethane;1-(3-oxobutan-2-yl)pyrrole-2,5-dione is CC.CC(=O)C(C)N1C(=O)C=CC1=O.
What is the InChIKey of ethane;1-(3-oxobutan-2-yl)pyrrole-2,5-dione?
The InChIKey is UEXJYGZCCJUDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3.C2H6/c1-5(6(2)10)9-7(11)3-4-8(9)12;1-2/h3-5H,1-2H3;1-2H3.
What are the key properties of ethane;1-(3-oxobutan-2-yl)pyrrole-2,5-dione?
ethane;1-(3-oxobutan-2-yl)pyrrole-2,5-dione has a molecular weight of 197.23 g/mol, XLogP of 0.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(3-oxobutan-2-yl)pyrrole-2,5-dione is sourced from PubChem (CID 176999614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).