3-methyl-1-(1,1,1-trihydroxy-2-methylpropan-2-yl)pyrrole-2,5-dione

C9H13NO5 — CID 22403521

IUPAC3-methyl-1-(1,1,1-trihydroxy-2-methylpropan-2-yl)pyrrole-2,5-dione
SMILESCC1=CC(=O)N(C(C)(C)C(O)(O)O)C1=O
InChIInChI=1S/C9H13NO5/c1-5-4-6(11)10(7(5)12)8(2,3)9(13,14)15/h4,13-15H,1-3H3
InChIKeySBXFVHJUUBITRR-UHFFFAOYSA-N
MW215.20 g/mol
LogP-1.29
Rot. Bonds2

About 3-methyl-1-(1,1,1-trihydroxy-2-methylpropan-2-yl)pyrrole-2,5-dione

3-methyl-1-(1,1,1-trihydroxy-2-methylpropan-2-yl)pyrrole-2,5-dione (PubChem CID 22403521) has the molecular formula C9H13NO5 and a molecular weight of 215.20 g/mol. Its IUPAC name is 3-methyl-1-(1,1,1-trihydroxy-2-methylpropan-2-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-methyl-1-(1,1,1-trihydroxy-2-methylpropan-2-yl)pyrrole-2,5-dione
PubChem CID22403521
Molecular FormulaC9H13NO5
Molecular Weight215.20 g/mol
Exact Mass215.08
IUPAC Name3-methyl-1-(1,1,1-trihydroxy-2-methylpropan-2-yl)pyrrole-2,5-dione
SMILESCC1=CC(=O)N(C(C)(C)C(O)(O)O)C1=O
InChIInChI=1S/C9H13NO5/c1-5-4-6(11)10(7(5)12)8(2,3)9(13,14)15/h4,13-15H,1-3H3
InChIKeySBXFVHJUUBITRR-UHFFFAOYSA-N
XLogP-1.29
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.20
LogP ≤ 5-1.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3,3,3-Trifluoro-2-methyl-2-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid
CID 79793004
1H-pyrrole-1-aceticacid, 2,5-dihydro-a,a-dimethyl-2,5-dioxo-
CID 20396584
1-(1,2-Dihydroxypropan-2-yl)-3-methylpyrrole-2,5-dione
CID 22403508
1-Tert-butyl-3-methylpyrrole-2,5-dione
CID 43346043
2-Methyl-2-(3-methyl-2,5-dioxopyrrol-1-yl)propanoic acid
CID 57071493
1-(1-Hydroxy-2-methylpropan-2-yl)-3-methylpyrrole-2,5-dione
CID 61209446
2-(3,4-Dimethyl-2,5-dioxopyrrol-1-yl)-2-methylpropanoic acid
CID 63266409
1-(1-Hydroxy-2-methylbutan-2-yl)-3-methylpyrrole-2,5-dione
CID 64556040
2-Methyl-2-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid
CID 79793322
1-(1,3-Dihydroxy-2-methylpropan-2-yl)-3-methylpyrrole-2,5-dione
CID 81965294
1-(3-Hydroxy-2,3-dimethylbutan-2-yl)-3-methylpyrrole-2,5-dione
CID 106186874
1-[1,3-Dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-methylpyrrole-2,5-dione
CID 107849759

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(1,1,1-trihydroxy-2-methylpropan-2-yl)pyrrole-2,5-dione?
The IUPAC name of 3-methyl-1-(1,1,1-trihydroxy-2-methylpropan-2-yl)pyrrole-2,5-dione (CID 22403521) is 3-methyl-1-(1,1,1-trihydroxy-2-methylpropan-2-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-methyl-1-(1,1,1-trihydroxy-2-methylpropan-2-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-methyl-1-(1,1,1-trihydroxy-2-methylpropan-2-yl)pyrrole-2,5-dione is CC1=CC(=O)N(C(C)(C)C(O)(O)O)C1=O.
What is the InChIKey of 3-methyl-1-(1,1,1-trihydroxy-2-methylpropan-2-yl)pyrrole-2,5-dione?
The InChIKey is SBXFVHJUUBITRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO5/c1-5-4-6(11)10(7(5)12)8(2,3)9(13,14)15/h4,13-15H,1-3H3.
What are the key properties of 3-methyl-1-(1,1,1-trihydroxy-2-methylpropan-2-yl)pyrrole-2,5-dione?
3-methyl-1-(1,1,1-trihydroxy-2-methylpropan-2-yl)pyrrole-2,5-dione has a molecular weight of 215.20 g/mol, XLogP of -1.29, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(1,1,1-trihydroxy-2-methylpropan-2-yl)pyrrole-2,5-dione is sourced from PubChem (CID 22403521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).