1-(1-hydroxy-3-methylbutan-2-yl)pyrrole-2,5-dione

C9H13NO3 — CID 79244134

IUPAC1-(1-hydroxy-3-methylbutan-2-yl)pyrrole-2,5-dione
SMILESCC(C)C(CO)N1C(=O)C=CC1=O
InChIInChI=1S/C9H13NO3/c1-6(2)7(5-11)10-8(12)3-4-9(10)13/h3-4,6-7,11H,5H2,1-2H3
InChIKeyYKKRVCIMMIKXBD-UHFFFAOYSA-N
MW183.21 g/mol
LogP-0.07
Rot. Bonds3

About 1-(1-hydroxy-3-methylbutan-2-yl)pyrrole-2,5-dione

1-(1-hydroxy-3-methylbutan-2-yl)pyrrole-2,5-dione (PubChem CID 79244134) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 1-(1-hydroxy-3-methylbutan-2-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(1-hydroxy-3-methylbutan-2-yl)pyrrole-2,5-dione
PubChem CID79244134
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name1-(1-hydroxy-3-methylbutan-2-yl)pyrrole-2,5-dione
SMILESCC(C)C(CO)N1C(=O)C=CC1=O
InChIInChI=1S/C9H13NO3/c1-6(2)7(5-11)10-8(12)3-4-9(10)13/h3-4,6-7,11H,5H2,1-2H3
InChIKeyYKKRVCIMMIKXBD-UHFFFAOYSA-N
XLogP-0.07
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 ≤ 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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Related Compounds

1-[(2R)-1-hydroxybutan-2-yl]-3-methylpyrrole-2,5-dione
CID 57328063
N-(1-hydroxybutan-2-yl)-N-(hydroxymethyl)prop-2-enamide
CID 20255449
1-(4-Hydroxybutan-2-yl)pyrrole-2,5-dione
CID 20437108
1-(1-Hydroxybutan-2-yl)pyrrole-2,5-dione
CID 22114709
1-(1-hydroxypropan-2-yl)-2,5-dihydro-1H-pyrrole-2,5-dione
CID 22114713
1-(1-Hydroxybutyl)pyrrole-2,5-dione
CID 57172879
1-(5-Hydroxypentan-2-yl)pyrrole-2,5-dione
CID 59378707
1-(1-Hydroxy-4-methylpentan-2-yl)pyrrole-2,5-dione
CID 61250629
1-(1-Hydroxy-2-methylbutan-2-yl)pyrrole-2,5-dione
CID 64558401
1-(3-Hydroxy-2-methylpropyl)pyrrole-2,5-dione
CID 65036198
1-(4-Hydroxy-2-methylbutyl)pyrrole-2,5-dione
CID 66107584
1-[3-(2,5-Dioxopyrrol-1-yl)-4-hydroxybutan-2-yl]pyrrole-2,5-dione
CID 70910176

Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxy-3-methylbutan-2-yl)pyrrole-2,5-dione?
The IUPAC name of 1-(1-hydroxy-3-methylbutan-2-yl)pyrrole-2,5-dione (CID 79244134) is 1-(1-hydroxy-3-methylbutan-2-yl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(1-hydroxy-3-methylbutan-2-yl)pyrrole-2,5-dione?
The canonical SMILES for 1-(1-hydroxy-3-methylbutan-2-yl)pyrrole-2,5-dione is CC(C)C(CO)N1C(=O)C=CC1=O.
What is the InChIKey of 1-(1-hydroxy-3-methylbutan-2-yl)pyrrole-2,5-dione?
The InChIKey is YKKRVCIMMIKXBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-6(2)7(5-11)10-8(12)3-4-9(10)13/h3-4,6-7,11H,5H2,1-2H3.
What are the key properties of 1-(1-hydroxy-3-methylbutan-2-yl)pyrrole-2,5-dione?
1-(1-hydroxy-3-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-3-methylbutan-2-yl)pyrrole-2,5-dione is sourced from PubChem (CID 79244134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).