2-[4-(N-methylanilino)pyrrolidin-2-yl]-2-oxoacetaldehyde

C13H16N2O2 — CID 175494600

IUPAC2-[4-(N-methylanilino)pyrrolidin-2-yl]-2-oxoacetaldehyde
SMILESCN(c1ccccc1)C1CNC(C(=O)C=O)C1
InChIInChI=1S/C13H16N2O2/c1-15(10-5-3-2-4-6-10)11-7-12(14-8-11)13(17)9-16/h2-6,9,11-12,14H,7-8H2,1H3
InChIKeyOIZLIABZDFRCCA-UHFFFAOYSA-N
MW232.28 g/mol
LogP0.62
Rot. Bonds4

About 2-[4-(N-methylanilino)pyrrolidin-2-yl]-2-oxoacetaldehyde

2-[4-(N-methylanilino)pyrrolidin-2-yl]-2-oxoacetaldehyde (PubChem CID 175494600) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 2-[4-(N-methylanilino)pyrrolidin-2-yl]-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-[4-(N-methylanilino)pyrrolidin-2-yl]-2-oxoacetaldehyde
PubChem CID175494600
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name2-[4-(N-methylanilino)pyrrolidin-2-yl]-2-oxoacetaldehyde
SMILESCN(c1ccccc1)C1CNC(C(=O)C=O)C1
InChIInChI=1S/C13H16N2O2/c1-15(10-5-3-2-4-6-10)11-7-12(14-8-11)13(17)9-16/h2-6,9,11-12,14H,7-8H2,1H3
InChIKeyOIZLIABZDFRCCA-UHFFFAOYSA-N
XLogP0.62
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(N-methylanilino)pyrrolidin-2-yl]-2-oxoacetaldehyde?
The IUPAC name of 2-[4-(N-methylanilino)pyrrolidin-2-yl]-2-oxoacetaldehyde (CID 175494600) is 2-[4-(N-methylanilino)pyrrolidin-2-yl]-2-oxoacetaldehyde.
What is the SMILES notation for 2-[4-(N-methylanilino)pyrrolidin-2-yl]-2-oxoacetaldehyde?
The canonical SMILES for 2-[4-(N-methylanilino)pyrrolidin-2-yl]-2-oxoacetaldehyde is CN(c1ccccc1)C1CNC(C(=O)C=O)C1.
What is the InChIKey of 2-[4-(N-methylanilino)pyrrolidin-2-yl]-2-oxoacetaldehyde?
The InChIKey is OIZLIABZDFRCCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-15(10-5-3-2-4-6-10)11-7-12(14-8-11)13(17)9-16/h2-6,9,11-12,14H,7-8H2,1H3.
What are the key properties of 2-[4-(N-methylanilino)pyrrolidin-2-yl]-2-oxoacetaldehyde?
2-[4-(N-methylanilino)pyrrolidin-2-yl]-2-oxoacetaldehyde has a molecular weight of 232.28 g/mol, XLogP of 0.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(N-methylanilino)pyrrolidin-2-yl]-2-oxoacetaldehyde is sourced from PubChem (CID 175494600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).