3-pyridin-4-ylpyrrolidine-1-carbaldehyde

C10H12N2O — CID 89171027

IUPAC3-pyridin-4-ylpyrrolidine-1-carbaldehyde
SMILESO=CN1CCC(c2ccncc2)C1
InChIInChI=1S/C10H12N2O/c13-8-12-6-3-10(7-12)9-1-4-11-5-2-9/h1-2,4-5,8,10H,3,6-7H2
InChIKeyDCUBUTZFQJBUGH-UHFFFAOYSA-N
MW176.22 g/mol
LogP1.03
Rot. Bonds2

About 3-pyridin-4-ylpyrrolidine-1-carbaldehyde

3-pyridin-4-ylpyrrolidine-1-carbaldehyde (PubChem CID 89171027) has the molecular formula C10H12N2O and a molecular weight of 176.22 g/mol. Its IUPAC name is 3-pyridin-4-ylpyrrolidine-1-carbaldehyde.

Molecular Properties

Compound Name3-pyridin-4-ylpyrrolidine-1-carbaldehyde
PubChem CID89171027
Molecular FormulaC10H12N2O
Molecular Weight176.22 g/mol
Exact Mass176.09
IUPAC Name3-pyridin-4-ylpyrrolidine-1-carbaldehyde
SMILESO=CN1CCC(c2ccncc2)C1
InChIInChI=1S/C10H12N2O/c13-8-12-6-3-10(7-12)9-1-4-11-5-2-9/h1-2,4-5,8,10H,3,6-7H2
InChIKeyDCUBUTZFQJBUGH-UHFFFAOYSA-N
XLogP1.03
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 51.03
H-Bond Donors ≤ 50
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 3-pyridin-4-ylpyrrolidine-1-carbaldehyde?
The IUPAC name of 3-pyridin-4-ylpyrrolidine-1-carbaldehyde (CID 89171027) is 3-pyridin-4-ylpyrrolidine-1-carbaldehyde.
What is the SMILES notation for 3-pyridin-4-ylpyrrolidine-1-carbaldehyde?
The canonical SMILES for 3-pyridin-4-ylpyrrolidine-1-carbaldehyde is O=CN1CCC(c2ccncc2)C1.
What is the InChIKey of 3-pyridin-4-ylpyrrolidine-1-carbaldehyde?
The InChIKey is DCUBUTZFQJBUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O/c13-8-12-6-3-10(7-12)9-1-4-11-5-2-9/h1-2,4-5,8,10H,3,6-7H2.
What are the key properties of 3-pyridin-4-ylpyrrolidine-1-carbaldehyde?
3-pyridin-4-ylpyrrolidine-1-carbaldehyde has a molecular weight of 176.22 g/mol, XLogP of 1.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-4-ylpyrrolidine-1-carbaldehyde is sourced from PubChem (CID 89171027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).