3-(2-hydroxy-2-methyl-5-oxopyrrol-1-yl)propanal

C8H11NO3 — CID 144727559

IUPAC3-(2-hydroxy-2-methyl-5-oxopyrrol-1-yl)propanal
SMILESCC1(O)C=CC(=O)N1CCC=O
InChIInChI=1S/C8H11NO3/c1-8(12)4-3-7(11)9(8)5-2-6-10/h3-4,6,12H,2,5H2,1H3
InChIKeyOPORSLHWYRHVDC-UHFFFAOYSA-N
MW169.18 g/mol
LogP-0.32
Rot. Bonds3

About 3-(2-hydroxy-2-methyl-5-oxopyrrol-1-yl)propanal

3-(2-hydroxy-2-methyl-5-oxopyrrol-1-yl)propanal (PubChem CID 144727559) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is 3-(2-hydroxy-2-methyl-5-oxopyrrol-1-yl)propanal.

Molecular Properties

Compound Name3-(2-hydroxy-2-methyl-5-oxopyrrol-1-yl)propanal
PubChem CID144727559
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Name3-(2-hydroxy-2-methyl-5-oxopyrrol-1-yl)propanal
SMILESCC1(O)C=CC(=O)N1CCC=O
InChIInChI=1S/C8H11NO3/c1-8(12)4-3-7(11)9(8)5-2-6-10/h3-4,6,12H,2,5H2,1H3
InChIKeyOPORSLHWYRHVDC-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': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

5-Hydroxy-1-(2-hydroxyethyl)-5-methylpyrrol-2-one
CID 44472131
5-Hydroxy-1-(4-hydroxybutyl)-5-methylpyrrol-2-one
CID 122484532
3-(2-Hydroxy-2-methyl-5-oxopyrrol-1-yl)propanal;methanamine;2-methylpropane
CID 144727558
1-Ethyl-5-hydroxy-5-methylpyrrol-2-one
CID 164781888
5-Hydroxy-1-(3-hydroxypropyl)-5-methylpyrrol-2-one
CID 44472128
(5S)-5-hydroxy-1-(2-hydroxyethyl)-5-methylpyrrol-2-one
CID 102578573

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-2-methyl-5-oxopyrrol-1-yl)propanal?
The IUPAC name of 3-(2-hydroxy-2-methyl-5-oxopyrrol-1-yl)propanal (CID 144727559) is 3-(2-hydroxy-2-methyl-5-oxopyrrol-1-yl)propanal.
What is the SMILES notation for 3-(2-hydroxy-2-methyl-5-oxopyrrol-1-yl)propanal?
The canonical SMILES for 3-(2-hydroxy-2-methyl-5-oxopyrrol-1-yl)propanal is CC1(O)C=CC(=O)N1CCC=O.
What is the InChIKey of 3-(2-hydroxy-2-methyl-5-oxopyrrol-1-yl)propanal?
The InChIKey is OPORSLHWYRHVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3/c1-8(12)4-3-7(11)9(8)5-2-6-10/h3-4,6,12H,2,5H2,1H3.
What are the key properties of 3-(2-hydroxy-2-methyl-5-oxopyrrol-1-yl)propanal?
3-(2-hydroxy-2-methyl-5-oxopyrrol-1-yl)propanal 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 3-(2-hydroxy-2-methyl-5-oxopyrrol-1-yl)propanal is sourced from PubChem (CID 144727559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).