4-methyl-5-oxo-1,2-dihydropyrrole-3-carbaldehyde

C6H7NO2 — CID 20648981

IUPAC4-methyl-5-oxo-1,2-dihydropyrrole-3-carbaldehyde
SMILESCC1=C(C=O)CNC1=O
InChIInChI=1S/C6H7NO2/c1-4-5(3-8)2-7-6(4)9/h3H,2H2,1H3,(H,7,9)
InChIKeyUPIUDKHIOFUAGS-UHFFFAOYSA-N
MW125.13 g/mol
LogP-0.37
Rot. Bonds1

About 4-methyl-5-oxo-1,2-dihydropyrrole-3-carbaldehyde

4-methyl-5-oxo-1,2-dihydropyrrole-3-carbaldehyde (PubChem CID 20648981) has the molecular formula C6H7NO2 and a molecular weight of 125.13 g/mol. Its IUPAC name is 4-methyl-5-oxo-1,2-dihydropyrrole-3-carbaldehyde.

Molecular Properties

Compound Name4-methyl-5-oxo-1,2-dihydropyrrole-3-carbaldehyde
PubChem CID20648981
Molecular FormulaC6H7NO2
Molecular Weight125.13 g/mol
Exact Mass125.05
IUPAC Name4-methyl-5-oxo-1,2-dihydropyrrole-3-carbaldehyde
SMILESCC1=C(C=O)CNC1=O
InChIInChI=1S/C6H7NO2/c1-4-5(3-8)2-7-6(4)9/h3H,2H2,1H3,(H,7,9)
InChIKeyUPIUDKHIOFUAGS-UHFFFAOYSA-N
XLogP-0.37
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.13
LogP ≤ 5-0.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-oxo-1,2-dihydropyrrole-3-carbaldehyde?
The IUPAC name of 4-methyl-5-oxo-1,2-dihydropyrrole-3-carbaldehyde (CID 20648981) is 4-methyl-5-oxo-1,2-dihydropyrrole-3-carbaldehyde.
What is the SMILES notation for 4-methyl-5-oxo-1,2-dihydropyrrole-3-carbaldehyde?
The canonical SMILES for 4-methyl-5-oxo-1,2-dihydropyrrole-3-carbaldehyde is CC1=C(C=O)CNC1=O.
What is the InChIKey of 4-methyl-5-oxo-1,2-dihydropyrrole-3-carbaldehyde?
The InChIKey is UPIUDKHIOFUAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO2/c1-4-5(3-8)2-7-6(4)9/h3H,2H2,1H3,(H,7,9).
What are the key properties of 4-methyl-5-oxo-1,2-dihydropyrrole-3-carbaldehyde?
4-methyl-5-oxo-1,2-dihydropyrrole-3-carbaldehyde has a molecular weight of 125.13 g/mol, XLogP of -0.37, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-oxo-1,2-dihydropyrrole-3-carbaldehyde is sourced from PubChem (CID 20648981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).