1-(2,3-dihydroxypropyl)-3-methylpyrrole-2,5-dione

C8H11NO4 — CID 54126600

IUPAC1-(2,3-dihydroxypropyl)-3-methylpyrrole-2,5-dione
SMILESCC1=CC(=O)N(CC(O)CO)C1=O
InChIInChI=1S/C8H11NO4/c1-5-2-7(12)9(8(5)13)3-6(11)4-10/h2,6,10-11H,3-4H2,1H3
InChIKeyNRJWCSOIORBAPH-UHFFFAOYSA-N
MW185.18 g/mol
LogP-1.35
Rot. Bonds3

About 1-(2,3-dihydroxypropyl)-3-methylpyrrole-2,5-dione

1-(2,3-dihydroxypropyl)-3-methylpyrrole-2,5-dione (PubChem CID 54126600) has the molecular formula C8H11NO4 and a molecular weight of 185.18 g/mol. Its IUPAC name is 1-(2,3-dihydroxypropyl)-3-methylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2,3-dihydroxypropyl)-3-methylpyrrole-2,5-dione
PubChem CID54126600
Molecular FormulaC8H11NO4
Molecular Weight185.18 g/mol
Exact Mass185.07
IUPAC Name1-(2,3-dihydroxypropyl)-3-methylpyrrole-2,5-dione
SMILESCC1=CC(=O)N(CC(O)CO)C1=O
InChIInChI=1S/C8H11NO4/c1-5-2-7(12)9(8(5)13)3-6(11)4-10/h2,6,10-11H,3-4H2,1H3
InChIKeyNRJWCSOIORBAPH-UHFFFAOYSA-N
XLogP-1.35
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 5-1.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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
1,4-Dimaleimido-2,3-butanediol
CID 5044263
N-(2,3-dihydroxypropyl) maleimide
CID 54156412
3-Methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrole-2,5-dione
CID 105649118
1-(3,3-Difluoro-2-hydroxypropyl)-3-methylpyrrole-2,5-dione
CID 105649220
1-(2-Hydroxyethyl)-3-methyl-1H-pyrrole-2,5-dione
CID 17962376
1-[2-Hydroxy-3-(3-methyl-2,5-dioxopyrrol-1-yl)propyl]-3-methylpyrrole-2,5-dione
CID 19968753
1-(1,2-Dihydroxypropan-2-yl)-3-methylpyrrole-2,5-dione
CID 22403508
1-(3-Hydroxypropyl)-3-methylpyrrole-2,5-dione
CID 61206770
1-(2-Hydroxy-3-methoxypropyl)pyrrole-2,5-dione
CID 64286566
1-(2,3-Dihydroxypropyl)-3,4-dimethylpyrrole-2,5-dione
CID 66176287
1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-methylbut-2-en-1-one
CID 66260861

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydroxypropyl)-3-methylpyrrole-2,5-dione?
The IUPAC name of 1-(2,3-dihydroxypropyl)-3-methylpyrrole-2,5-dione (CID 54126600) is 1-(2,3-dihydroxypropyl)-3-methylpyrrole-2,5-dione.
What is the SMILES notation for 1-(2,3-dihydroxypropyl)-3-methylpyrrole-2,5-dione?
The canonical SMILES for 1-(2,3-dihydroxypropyl)-3-methylpyrrole-2,5-dione is CC1=CC(=O)N(CC(O)CO)C1=O.
What is the InChIKey of 1-(2,3-dihydroxypropyl)-3-methylpyrrole-2,5-dione?
The InChIKey is NRJWCSOIORBAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO4/c1-5-2-7(12)9(8(5)13)3-6(11)4-10/h2,6,10-11H,3-4H2,1H3.
What are the key properties of 1-(2,3-dihydroxypropyl)-3-methylpyrrole-2,5-dione?
1-(2,3-dihydroxypropyl)-3-methylpyrrole-2,5-dione has a molecular weight of 185.18 g/mol, XLogP of -1.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydroxypropyl)-3-methylpyrrole-2,5-dione is sourced from PubChem (CID 54126600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).