1-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]pyrrole-2,5-dione

C9H13NO4 — CID 107866958

IUPAC1-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]pyrrole-2,5-dione
SMILESCCC(CO)(CO)N1C(=O)C=CC1=O
InChIInChI=1S/C9H13NO4/c1-2-9(5-11,6-12)10-7(13)3-4-8(10)14/h3-4,11-12H,2,5-6H2,1H3
InChIKeyOERUFTSVXJPISO-UHFFFAOYSA-N
MW199.21 g/mol
LogP-0.96
Rot. Bonds4

About 1-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]pyrrole-2,5-dione

1-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]pyrrole-2,5-dione (PubChem CID 107866958) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is 1-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]pyrrole-2,5-dione
PubChem CID107866958
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Name1-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]pyrrole-2,5-dione
SMILESCCC(CO)(CO)N1C(=O)C=CC1=O
InChIInChI=1S/C9H13NO4/c1-2-9(5-11,6-12)10-7(13)3-4-8(10)14/h3-4,11-12H,2,5-6H2,1H3
InChIKeyOERUFTSVXJPISO-UHFFFAOYSA-N
XLogP-0.96
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 5-0.96
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 1-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]pyrrole-2,5-dione?
The IUPAC name of 1-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]pyrrole-2,5-dione (CID 107866958) is 1-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]pyrrole-2,5-dione?
The canonical SMILES for 1-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]pyrrole-2,5-dione is CCC(CO)(CO)N1C(=O)C=CC1=O.
What is the InChIKey of 1-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]pyrrole-2,5-dione?
The InChIKey is OERUFTSVXJPISO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4/c1-2-9(5-11,6-12)10-7(13)3-4-8(10)14/h3-4,11-12H,2,5-6H2,1H3.
What are the key properties of 1-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]pyrrole-2,5-dione?
1-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]pyrrole-2,5-dione has a molecular weight of 199.21 g/mol, XLogP of -0.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]pyrrole-2,5-dione is sourced from PubChem (CID 107866958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).