1-(4-hydroxy-2-methylbutyl)pyrrole-2,5-dione

C9H13NO3 — CID 66107584

IUPAC1-(4-hydroxy-2-methylbutyl)pyrrole-2,5-dione
SMILESCC(CCO)CN1C(=O)C=CC1=O
InChIInChI=1S/C9H13NO3/c1-7(4-5-11)6-10-8(12)2-3-9(10)13/h2-3,7,11H,4-6H2,1H3
InChIKeyJAQQJAITBVUUNY-UHFFFAOYSA-N
MW183.21 g/mol
LogP-0.07
Rot. Bonds4

About 1-(4-hydroxy-2-methylbutyl)pyrrole-2,5-dione

1-(4-hydroxy-2-methylbutyl)pyrrole-2,5-dione (PubChem CID 66107584) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 1-(4-hydroxy-2-methylbutyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(4-hydroxy-2-methylbutyl)pyrrole-2,5-dione
PubChem CID66107584
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name1-(4-hydroxy-2-methylbutyl)pyrrole-2,5-dione
SMILESCC(CCO)CN1C(=O)C=CC1=O
InChIInChI=1S/C9H13NO3/c1-7(4-5-11)6-10-8(12)2-3-9(10)13/h2-3,7,11H,4-6H2,1H3
InChIKeyJAQQJAITBVUUNY-UHFFFAOYSA-N
XLogP-0.07
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
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 1-(4-hydroxy-2-methylbutyl)pyrrole-2,5-dione?
The IUPAC name of 1-(4-hydroxy-2-methylbutyl)pyrrole-2,5-dione (CID 66107584) is 1-(4-hydroxy-2-methylbutyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(4-hydroxy-2-methylbutyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(4-hydroxy-2-methylbutyl)pyrrole-2,5-dione is CC(CCO)CN1C(=O)C=CC1=O.
What is the InChIKey of 1-(4-hydroxy-2-methylbutyl)pyrrole-2,5-dione?
The InChIKey is JAQQJAITBVUUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-7(4-5-11)6-10-8(12)2-3-9(10)13/h2-3,7,11H,4-6H2,1H3.
What are the key properties of 1-(4-hydroxy-2-methylbutyl)pyrrole-2,5-dione?
1-(4-hydroxy-2-methylbutyl)pyrrole-2,5-dione has a molecular weight of 183.21 g/mol, XLogP of -0.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-2-methylbutyl)pyrrole-2,5-dione is sourced from PubChem (CID 66107584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).