1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-methylpyrrole-2,5-dione

C9H13NO5 — CID 107849759

IUPAC1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-methylpyrrole-2,5-dione
SMILESCC1=CC(=O)N(C(CO)(CO)CO)C1=O
InChIInChI=1S/C9H13NO5/c1-6-2-7(14)10(8(6)15)9(3-11,4-12)5-13/h2,11-13H,3-5H2,1H3
InChIKeyUZCDPCBSCSSVIE-UHFFFAOYSA-N
MW215.20 g/mol
LogP-1.98
Rot. Bonds4

About 1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-methylpyrrole-2,5-dione

1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-methylpyrrole-2,5-dione (PubChem CID 107849759) has the molecular formula C9H13NO5 and a molecular weight of 215.20 g/mol. Its IUPAC name is 1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-methylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-methylpyrrole-2,5-dione
PubChem CID107849759
Molecular FormulaC9H13NO5
Molecular Weight215.20 g/mol
Exact Mass215.08
IUPAC Name1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-methylpyrrole-2,5-dione
SMILESCC1=CC(=O)N(C(CO)(CO)CO)C1=O
InChIInChI=1S/C9H13NO5/c1-6-2-7(14)10(8(6)15)9(3-11,4-12)5-13/h2,11-13H,3-5H2,1H3
InChIKeyUZCDPCBSCSSVIE-UHFFFAOYSA-N
XLogP-1.98
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.20
LogP ≤ 5-1.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1,1-bis(hydroxymethyl)propyl]dimethyl maleimide
CID 19904550
1-(1-Hydroxy-2-methylpropan-2-yl)pyrrole-2,5-dione
CID 22114711
1-(1,2-Dihydroxypropan-2-yl)-3-methylpyrrole-2,5-dione
CID 22403508
3-Methyl-1-(1,1,1-trihydroxy-2-methylpropan-2-yl)pyrrole-2,5-dione
CID 22403521
1-(1-Hydroxy-2-methylbutan-2-yl)pyrrole-2,5-dione
CID 64558401
1-(1-Hydroxy-2-methylpropan-2-yl)-3-methylpyrrole-2,5-dione
CID 61209446
1-(1-Hydroxypropan-2-yl)-3-methylpyrrole-2,5-dione
CID 61209450
1-[3-(Hydroxymethyl)pentan-3-yl]-3-methylpyrrole-2,5-dione
CID 62520718
1-(1-Hydroxy-2-methylpropan-2-yl)-3,4-dimethylpyrrole-2,5-dione
CID 63266933
1-(1-Hydroxy-2-methylbutan-2-yl)-3-methylpyrrole-2,5-dione
CID 64556040
1-(1,3-Dihydroxypropan-2-yl)-3-methylpyrrole-2,5-dione
CID 65314687
1-[(2S)-1-hydroxypropan-2-yl]-3-methylpyrrole-2,5-dione
CID 65806710

Frequently Asked Questions

What is the IUPAC name of 1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-methylpyrrole-2,5-dione?
The IUPAC name of 1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-methylpyrrole-2,5-dione (CID 107849759) is 1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-methylpyrrole-2,5-dione.
What is the SMILES notation for 1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-methylpyrrole-2,5-dione?
The canonical SMILES for 1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-methylpyrrole-2,5-dione is CC1=CC(=O)N(C(CO)(CO)CO)C1=O.
What is the InChIKey of 1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-methylpyrrole-2,5-dione?
The InChIKey is UZCDPCBSCSSVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO5/c1-6-2-7(14)10(8(6)15)9(3-11,4-12)5-13/h2,11-13H,3-5H2,1H3.
What are the key properties of 1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-methylpyrrole-2,5-dione?
1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-methylpyrrole-2,5-dione has a molecular weight of 215.20 g/mol, XLogP of -1.98, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-methylpyrrole-2,5-dione is sourced from PubChem (CID 107849759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).