2-(1,2,3,6-tetrahydropyridin-5-yl)acetaldehyde

C7H11NO — CID 117205835

IUPAC2-(1,2,3,6-tetrahydropyridin-5-yl)acetaldehyde
SMILESO=CCC1=CCCNC1
InChIInChI=1S/C7H11NO/c9-5-3-7-2-1-4-8-6-7/h2,5,8H,1,3-4,6H2
InChIKeyVMSGWYBIKMICFQ-UHFFFAOYSA-N
MW125.17 g/mol
LogP0.50
Rot. Bonds2

About 2-(1,2,3,6-tetrahydropyridin-5-yl)acetaldehyde

2-(1,2,3,6-tetrahydropyridin-5-yl)acetaldehyde (PubChem CID 117205835) has the molecular formula C7H11NO and a molecular weight of 125.17 g/mol. Its IUPAC name is 2-(1,2,3,6-tetrahydropyridin-5-yl)acetaldehyde.

Molecular Properties

Compound Name2-(1,2,3,6-tetrahydropyridin-5-yl)acetaldehyde
PubChem CID117205835
Molecular FormulaC7H11NO
Molecular Weight125.17 g/mol
Exact Mass125.08
IUPAC Name2-(1,2,3,6-tetrahydropyridin-5-yl)acetaldehyde
SMILESO=CCC1=CCCNC1
InChIInChI=1S/C7H11NO/c9-5-3-7-2-1-4-8-6-7/h2,5,8H,1,3-4,6H2
InChIKeyVMSGWYBIKMICFQ-UHFFFAOYSA-N
XLogP0.50
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.17
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2,3,6-tetrahydropyridin-5-yl)acetaldehyde?
The IUPAC name of 2-(1,2,3,6-tetrahydropyridin-5-yl)acetaldehyde (CID 117205835) is 2-(1,2,3,6-tetrahydropyridin-5-yl)acetaldehyde.
What is the SMILES notation for 2-(1,2,3,6-tetrahydropyridin-5-yl)acetaldehyde?
The canonical SMILES for 2-(1,2,3,6-tetrahydropyridin-5-yl)acetaldehyde is O=CCC1=CCCNC1.
What is the InChIKey of 2-(1,2,3,6-tetrahydropyridin-5-yl)acetaldehyde?
The InChIKey is VMSGWYBIKMICFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO/c9-5-3-7-2-1-4-8-6-7/h2,5,8H,1,3-4,6H2.
What are the key properties of 2-(1,2,3,6-tetrahydropyridin-5-yl)acetaldehyde?
2-(1,2,3,6-tetrahydropyridin-5-yl)acetaldehyde has a molecular weight of 125.17 g/mol, XLogP of 0.50, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,3,6-tetrahydropyridin-5-yl)acetaldehyde is sourced from PubChem (CID 117205835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).