2-pyrrolidin-2-ylpyrrolidine-1-carbaldehyde

C9H16N2O — CID 87510951

IUPAC2-pyrrolidin-2-ylpyrrolidine-1-carbaldehyde
SMILESO=CN1CCCC1C1CCCN1
InChIInChI=1S/C9H16N2O/c12-7-11-6-2-4-9(11)8-3-1-5-10-8/h7-10H,1-6H2
InChIKeyJXXHXKRWHBWTBR-UHFFFAOYSA-N
MW168.24 g/mol
LogP0.36
Rot. Bonds2

About 2-pyrrolidin-2-ylpyrrolidine-1-carbaldehyde

2-pyrrolidin-2-ylpyrrolidine-1-carbaldehyde (PubChem CID 87510951) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 2-pyrrolidin-2-ylpyrrolidine-1-carbaldehyde.

Molecular Properties

Compound Name2-pyrrolidin-2-ylpyrrolidine-1-carbaldehyde
PubChem CID87510951
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name2-pyrrolidin-2-ylpyrrolidine-1-carbaldehyde
SMILESO=CN1CCCC1C1CCCN1
InChIInChI=1S/C9H16N2O/c12-7-11-6-2-4-9(11)8-3-1-5-10-8/h7-10H,1-6H2
InChIKeyJXXHXKRWHBWTBR-UHFFFAOYSA-N
XLogP0.36
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 50.36
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-2-ylpyrrolidine-1-carbaldehyde?
The IUPAC name of 2-pyrrolidin-2-ylpyrrolidine-1-carbaldehyde (CID 87510951) is 2-pyrrolidin-2-ylpyrrolidine-1-carbaldehyde.
What is the SMILES notation for 2-pyrrolidin-2-ylpyrrolidine-1-carbaldehyde?
The canonical SMILES for 2-pyrrolidin-2-ylpyrrolidine-1-carbaldehyde is O=CN1CCCC1C1CCCN1.
What is the InChIKey of 2-pyrrolidin-2-ylpyrrolidine-1-carbaldehyde?
The InChIKey is JXXHXKRWHBWTBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O/c12-7-11-6-2-4-9(11)8-3-1-5-10-8/h7-10H,1-6H2.
What are the key properties of 2-pyrrolidin-2-ylpyrrolidine-1-carbaldehyde?
2-pyrrolidin-2-ylpyrrolidine-1-carbaldehyde has a molecular weight of 168.24 g/mol, XLogP of 0.36, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrrolidin-2-ylpyrrolidine-1-carbaldehyde is sourced from PubChem (CID 87510951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).