1-(1-hydroxy-2-methylbutan-2-yl)pyrrole-2,5-dione

C9H13NO3 — CID 64558401

IUPAC1-(1-hydroxy-2-methylbutan-2-yl)pyrrole-2,5-dione
SMILESCCC(C)(CO)N1C(=O)C=CC1=O
InChIInChI=1S/C9H13NO3/c1-3-9(2,6-11)10-7(12)4-5-8(10)13/h4-5,11H,3,6H2,1-2H3
InChIKeyJFJQJGLLOUXPKF-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.07
Rot. Bonds3

About 1-(1-hydroxy-2-methylbutan-2-yl)pyrrole-2,5-dione

1-(1-hydroxy-2-methylbutan-2-yl)pyrrole-2,5-dione (PubChem CID 64558401) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 1-(1-hydroxy-2-methylbutan-2-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(1-hydroxy-2-methylbutan-2-yl)pyrrole-2,5-dione
PubChem CID64558401
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name1-(1-hydroxy-2-methylbutan-2-yl)pyrrole-2,5-dione
SMILESCCC(C)(CO)N1C(=O)C=CC1=O
InChIInChI=1S/C9H13NO3/c1-3-9(2,6-11)10-7(12)4-5-8(10)13/h4-5,11H,3,6H2,1-2H3
InChIKeyJFJQJGLLOUXPKF-UHFFFAOYSA-N
XLogP0.07
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-(1-(hydroxymethyl)cyclopropyl)-2,5-dihydro-1H-pyrrole-2,5-dione
CID 116348788
1-(1-Hydroxybutan-2-yl)pyrrole-2,5-dione
CID 22114709
1-(1-Hydroxy-2-methylpropan-2-yl)pyrrole-2,5-dione
CID 22114711
1-(1,1-Dihydroxy-2-methylpentan-2-yl)pyrrole-2,5-dione
CID 53841762
1-[3-(Hydroxymethyl)pentan-3-yl]pyrrole-2,5-dione
CID 62520538
1-(1-Hydroxy-3-methylbutan-2-yl)pyrrole-2,5-dione
CID 79244134
1-(1-Hydroxy-3-methylpentan-3-yl)pyrrole-2,5-dione
CID 106172460
1-(3-Hydroxy-2,3-dimethylbutan-2-yl)pyrrole-2,5-dione
CID 106186868
1-(4-Hydroxy-2-methylbutan-2-yl)pyrrole-2,5-dione
CID 116344276
1-(3-Hydroxy-2-methylbutan-2-yl)pyrrole-2,5-dione
CID 116359206
1-(4-Hydroxy-2,3-dimethylbutan-2-yl)pyrrole-2,5-dione
CID 121483281
1-(1-Hydroxy-2,3-dimethylbutan-2-yl)pyrrole-2,5-dione
CID 121483285

Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxy-2-methylbutan-2-yl)pyrrole-2,5-dione?
The IUPAC name of 1-(1-hydroxy-2-methylbutan-2-yl)pyrrole-2,5-dione (CID 64558401) is 1-(1-hydroxy-2-methylbutan-2-yl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(1-hydroxy-2-methylbutan-2-yl)pyrrole-2,5-dione?
The canonical SMILES for 1-(1-hydroxy-2-methylbutan-2-yl)pyrrole-2,5-dione is CCC(C)(CO)N1C(=O)C=CC1=O.
What is the InChIKey of 1-(1-hydroxy-2-methylbutan-2-yl)pyrrole-2,5-dione?
The InChIKey is JFJQJGLLOUXPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-3-9(2,6-11)10-7(12)4-5-8(10)13/h4-5,11H,3,6H2,1-2H3.
What are the key properties of 1-(1-hydroxy-2-methylbutan-2-yl)pyrrole-2,5-dione?
1-(1-hydroxy-2-methylbutan-2-yl)pyrrole-2,5-dione has a molecular weight of 183.21 g/mol, XLogP of 0.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxy-2-methylbutan-2-yl)pyrrole-2,5-dione is sourced from PubChem (CID 64558401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).