2-pyrrolidin-3-ylacetaldehyde

C6H11NO — CID 53413215

IUPAC2-pyrrolidin-3-ylacetaldehyde
SMILESO=CCC1CCNC1
InChIInChI=1S/C6H11NO/c8-4-2-6-1-3-7-5-6/h4,6-7H,1-3,5H2
InChIKeyNXWTTWZLCRFKNW-UHFFFAOYSA-N
MW113.16 g/mol
LogP0.18
Rot. Bonds2

About 2-pyrrolidin-3-ylacetaldehyde

2-pyrrolidin-3-ylacetaldehyde (PubChem CID 53413215) has the molecular formula C6H11NO and a molecular weight of 113.16 g/mol. Its IUPAC name is 2-pyrrolidin-3-ylacetaldehyde.

Molecular Properties

Compound Name2-pyrrolidin-3-ylacetaldehyde
PubChem CID53413215
Molecular FormulaC6H11NO
Molecular Weight113.16 g/mol
Exact Mass113.08
IUPAC Name2-pyrrolidin-3-ylacetaldehyde
SMILESO=CCC1CCNC1
InChIInChI=1S/C6H11NO/c8-4-2-6-1-3-7-5-6/h4,6-7H,1-3,5H2
InChIKeyNXWTTWZLCRFKNW-UHFFFAOYSA-N
XLogP0.18
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.16
LogP ≤ 50.18
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 2-pyrrolidin-3-ylacetaldehyde?
The IUPAC name of 2-pyrrolidin-3-ylacetaldehyde (CID 53413215) is 2-pyrrolidin-3-ylacetaldehyde.
What is the SMILES notation for 2-pyrrolidin-3-ylacetaldehyde?
The canonical SMILES for 2-pyrrolidin-3-ylacetaldehyde is O=CCC1CCNC1.
What is the InChIKey of 2-pyrrolidin-3-ylacetaldehyde?
The InChIKey is NXWTTWZLCRFKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO/c8-4-2-6-1-3-7-5-6/h4,6-7H,1-3,5H2.
What are the key properties of 2-pyrrolidin-3-ylacetaldehyde?
2-pyrrolidin-3-ylacetaldehyde has a molecular weight of 113.16 g/mol, XLogP of 0.18, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrrolidin-3-ylacetaldehyde is sourced from PubChem (CID 53413215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).