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

C8H11NO4 — CID 67833047

IUPAC1-(1,3-dihydroxypropyl)-3-methylpyrrole-2,5-dione
SMILESCC1=CC(=O)N(C(O)CCO)C1=O
InChIInChI=1S/C8H11NO4/c1-5-4-7(12)9(8(5)13)6(11)2-3-10/h4,6,10-11H,2-3H2,1H3
InChIKeyVXTTYDIYKXJXEX-UHFFFAOYSA-N
MW185.18 g/mol
LogP-1.00
Rot. Bonds3

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

1-(1,3-dihydroxypropyl)-3-methylpyrrole-2,5-dione (PubChem CID 67833047) has the molecular formula C8H11NO4 and a molecular weight of 185.18 g/mol. Its IUPAC name is 1-(1,3-dihydroxypropyl)-3-methylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(1,3-dihydroxypropyl)-3-methylpyrrole-2,5-dione
PubChem CID67833047
Molecular FormulaC8H11NO4
Molecular Weight185.18 g/mol
Exact Mass185.07
IUPAC Name1-(1,3-dihydroxypropyl)-3-methylpyrrole-2,5-dione
SMILESCC1=CC(=O)N(C(O)CCO)C1=O
InChIInChI=1S/C8H11NO4/c1-5-4-7(12)9(8(5)13)6(11)2-3-10/h4,6,10-11H,2-3H2,1H3
InChIKeyVXTTYDIYKXJXEX-UHFFFAOYSA-N
XLogP-1.00
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 ≤ 5-1.00
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-(Hydroxymethyl)-3-methyl-1H-pyrrole-2,5-dione
CID 307256
1-(2,2-Difluoro-3-hydroxypropyl)-3-methylpyrrole-2,5-dione
CID 106172603
1-(2-Hydroxyethyl)-3-methyl-1H-pyrrole-2,5-dione
CID 17962376
N-(1-hydroxyethyl)-N-(3-hydroxypropyl)-2-methylprop-2-enamide
CID 18413449
1-(1-Hydroxyethyl)-3,4-dimethylpyrrole-2,5-dione
CID 19880484
N-(2,2-dimethyl-3-hydroxypropyl)dimethylmaleimide
CID 20209920
1-(3-Hydroxypropyl)-3,4-dimethylpyrrole-2,5-dione
CID 20479873
3-(3-Methyl-2,5-dioxopyrrol-1-yl)propanoic acid
CID 43345956
1-(3-Methoxypropyl)-3-methylpyrrole-2,5-dione
CID 43346056
1-(2,3-Dihydroxypropyl)-3-methylpyrrole-2,5-dione
CID 54126600
N-(3-hydroxypropyl)-N,2-dimethylprop-2-enamide
CID 60026163

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dihydroxypropyl)-3-methylpyrrole-2,5-dione?
The IUPAC name of 1-(1,3-dihydroxypropyl)-3-methylpyrrole-2,5-dione (CID 67833047) is 1-(1,3-dihydroxypropyl)-3-methylpyrrole-2,5-dione.
What is the SMILES notation for 1-(1,3-dihydroxypropyl)-3-methylpyrrole-2,5-dione?
The canonical SMILES for 1-(1,3-dihydroxypropyl)-3-methylpyrrole-2,5-dione is CC1=CC(=O)N(C(O)CCO)C1=O.
What is the InChIKey of 1-(1,3-dihydroxypropyl)-3-methylpyrrole-2,5-dione?
The InChIKey is VXTTYDIYKXJXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO4/c1-5-4-7(12)9(8(5)13)6(11)2-3-10/h4,6,10-11H,2-3H2,1H3.
What are the key properties of 1-(1,3-dihydroxypropyl)-3-methylpyrrole-2,5-dione?
1-(1,3-dihydroxypropyl)-3-methylpyrrole-2,5-dione has a molecular weight of 185.18 g/mol, XLogP of -1.00, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dihydroxypropyl)-3-methylpyrrole-2,5-dione is sourced from PubChem (CID 67833047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).