3-propanoylpiperidine-2-carbaldehyde

C9H15NO2 — CID 54332363

IUPAC3-propanoylpiperidine-2-carbaldehyde
SMILESCCC(=O)C1CCCNC1C=O
InChIInChI=1S/C9H15NO2/c1-2-9(12)7-4-3-5-10-8(7)6-11/h6-8,10H,2-5H2,1H3
InChIKeyHIYAFNGZDSYJIF-UHFFFAOYSA-N
MW169.22 g/mol
LogP0.53
Rot. Bonds3

About 3-propanoylpiperidine-2-carbaldehyde

3-propanoylpiperidine-2-carbaldehyde (PubChem CID 54332363) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 3-propanoylpiperidine-2-carbaldehyde.

Molecular Properties

Compound Name3-propanoylpiperidine-2-carbaldehyde
PubChem CID54332363
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name3-propanoylpiperidine-2-carbaldehyde
SMILESCCC(=O)C1CCCNC1C=O
InChIInChI=1S/C9H15NO2/c1-2-9(12)7-4-3-5-10-8(7)6-11/h6-8,10H,2-5H2,1H3
InChIKeyHIYAFNGZDSYJIF-UHFFFAOYSA-N
XLogP0.53
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-propanoylpiperidine-2-carbaldehyde?
The IUPAC name of 3-propanoylpiperidine-2-carbaldehyde (CID 54332363) is 3-propanoylpiperidine-2-carbaldehyde.
What is the SMILES notation for 3-propanoylpiperidine-2-carbaldehyde?
The canonical SMILES for 3-propanoylpiperidine-2-carbaldehyde is CCC(=O)C1CCCNC1C=O.
What is the InChIKey of 3-propanoylpiperidine-2-carbaldehyde?
The InChIKey is HIYAFNGZDSYJIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-2-9(12)7-4-3-5-10-8(7)6-11/h6-8,10H,2-5H2,1H3.
What are the key properties of 3-propanoylpiperidine-2-carbaldehyde?
3-propanoylpiperidine-2-carbaldehyde has a molecular weight of 169.22 g/mol, XLogP of 0.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propanoylpiperidine-2-carbaldehyde is sourced from PubChem (CID 54332363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).