3-piperidin-3-ylprop-2-ynal

C8H11NO — CID 117265475

IUPAC3-piperidin-3-ylprop-2-ynal
SMILESO=CC#CC1CCCNC1
InChIInChI=1S/C8H11NO/c10-6-2-4-8-3-1-5-9-7-8/h6,8-9H,1,3,5,7H2
InChIKeyKIZIOSMWFHAHIG-UHFFFAOYSA-N
MW137.18 g/mol
LogP0.19
Rot. Bonds

About 3-piperidin-3-ylprop-2-ynal

3-piperidin-3-ylprop-2-ynal (PubChem CID 117265475) has the molecular formula C8H11NO and a molecular weight of 137.18 g/mol. Its IUPAC name is 3-piperidin-3-ylprop-2-ynal.

Molecular Properties

Compound Name3-piperidin-3-ylprop-2-ynal
PubChem CID117265475
Molecular FormulaC8H11NO
Molecular Weight137.18 g/mol
Exact Mass137.08
IUPAC Name3-piperidin-3-ylprop-2-ynal
SMILESO=CC#CC1CCCNC1
InChIInChI=1S/C8H11NO/c10-6-2-4-8-3-1-5-9-7-8/h6,8-9H,1,3,5,7H2
InChIKeyKIZIOSMWFHAHIG-UHFFFAOYSA-N
XLogP0.19
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.18
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-piperidin-3-ylprop-2-ynal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-methylbut-1-ynyl)piperidine
CID 118967292
(3R)-3-ethynylpiperidine
CID 86307646
piperidine-3-carbonitrile;hydrochloride
CID 53400639
tert-butyl formate;piperidine-3-carbonitrile
CID 174775296
3-(2-phenylethynyl)piperidine
CID 71302817
1-(3-piperidin-3-ylprop-2-ynyl)piperazine
CID 117269532
(3R)-piperidine-3-carbaldehyde;dihydrochloride
CID 138683513
4-(3-piperidin-3-ylprop-2-ynyl)aniline
CID 54247628
3-[2-(3-chlorophenyl)ethynyl]piperidine
CID 141169044
4-aminoazepane-3-carbaldehyde
CID 174422749
ethane;piperidine-3-carbaldehyde;propane
CID 145347088
2-methoxy-2-piperidin-3-ylpropanal
CID 105434789

Frequently Asked Questions

What is the IUPAC name of 3-piperidin-3-ylprop-2-ynal?
The IUPAC name of 3-piperidin-3-ylprop-2-ynal (CID 117265475) is 3-piperidin-3-ylprop-2-ynal.
What is the SMILES notation for 3-piperidin-3-ylprop-2-ynal?
The canonical SMILES for 3-piperidin-3-ylprop-2-ynal is O=CC#CC1CCCNC1.
What is the InChIKey of 3-piperidin-3-ylprop-2-ynal?
The InChIKey is KIZIOSMWFHAHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO/c10-6-2-4-8-3-1-5-9-7-8/h6,8-9H,1,3,5,7H2.
What are the key properties of 3-piperidin-3-ylprop-2-ynal?
3-piperidin-3-ylprop-2-ynal has a molecular weight of 137.18 g/mol, XLogP of 0.19, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-piperidin-3-ylprop-2-ynal is sourced from PubChem (CID 117265475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).