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

C8H11NO3 — CID 61206770

IUPAC1-(3-hydroxypropyl)-3-methylpyrrole-2,5-dione
SMILESCC1=CC(=O)N(CCCO)C1=O
InChIInChI=1S/C8H11NO3/c1-6-5-7(11)9(8(6)12)3-2-4-10/h5,10H,2-4H2,1H3
InChIKeyCQCUGMZDHNZLFF-UHFFFAOYSA-N
MW169.18 g/mol
LogP-0.32
Rot. Bonds3

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

1-(3-hydroxypropyl)-3-methylpyrrole-2,5-dione (PubChem CID 61206770) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is 1-(3-hydroxypropyl)-3-methylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3-hydroxypropyl)-3-methylpyrrole-2,5-dione
PubChem CID61206770
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Name1-(3-hydroxypropyl)-3-methylpyrrole-2,5-dione
SMILESCC1=CC(=O)N(CCCO)C1=O
InChIInChI=1S/C8H11NO3/c1-6-5-7(11)9(8(6)12)3-2-4-10/h5,10H,2-4H2,1H3
InChIKeyCQCUGMZDHNZLFF-UHFFFAOYSA-N
XLogP-0.32
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 5-0.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypropyl)-3-methylpyrrole-2,5-dione?
The IUPAC name of 1-(3-hydroxypropyl)-3-methylpyrrole-2,5-dione (CID 61206770) is 1-(3-hydroxypropyl)-3-methylpyrrole-2,5-dione.
What is the SMILES notation for 1-(3-hydroxypropyl)-3-methylpyrrole-2,5-dione?
The canonical SMILES for 1-(3-hydroxypropyl)-3-methylpyrrole-2,5-dione is CC1=CC(=O)N(CCCO)C1=O.
What is the InChIKey of 1-(3-hydroxypropyl)-3-methylpyrrole-2,5-dione?
The InChIKey is CQCUGMZDHNZLFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3/c1-6-5-7(11)9(8(6)12)3-2-4-10/h5,10H,2-4H2,1H3.
What are the key properties of 1-(3-hydroxypropyl)-3-methylpyrrole-2,5-dione?
1-(3-hydroxypropyl)-3-methylpyrrole-2,5-dione has a molecular weight of 169.18 g/mol, XLogP of -0.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypropyl)-3-methylpyrrole-2,5-dione is sourced from PubChem (CID 61206770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).