2-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-5-yl)acetaldehyde

C10H15NO2 — CID 130035986

IUPAC2-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-5-yl)acetaldehyde
SMILESO=CCC1CCCC2CCC(=O)N12
InChIInChI=1S/C10H15NO2/c12-7-6-9-3-1-2-8-4-5-10(13)11(8)9/h7-9H,1-6H2
InChIKeyQATXCGKJKWSPFK-UHFFFAOYSA-N
MW181.23 g/mol
LogP1.12
Rot. Bonds2

About 2-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-5-yl)acetaldehyde

2-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-5-yl)acetaldehyde (PubChem CID 130035986) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is 2-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-5-yl)acetaldehyde.

Molecular Properties

Compound Name2-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-5-yl)acetaldehyde
PubChem CID130035986
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Name2-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-5-yl)acetaldehyde
SMILESO=CCC1CCCC2CCC(=O)N12
InChIInChI=1S/C10H15NO2/c12-7-6-9-3-1-2-8-4-5-10(13)11(8)9/h7-9H,1-6H2
InChIKeyQATXCGKJKWSPFK-UHFFFAOYSA-N
XLogP1.12
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 51.12
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 2-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-5-yl)acetaldehyde?
The IUPAC name of 2-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-5-yl)acetaldehyde (CID 130035986) is 2-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-5-yl)acetaldehyde.
What is the SMILES notation for 2-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-5-yl)acetaldehyde?
The canonical SMILES for 2-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-5-yl)acetaldehyde is O=CCC1CCCC2CCC(=O)N12.
What is the InChIKey of 2-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-5-yl)acetaldehyde?
The InChIKey is QATXCGKJKWSPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2/c12-7-6-9-3-1-2-8-4-5-10(13)11(8)9/h7-9H,1-6H2.
What are the key properties of 2-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-5-yl)acetaldehyde?
2-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-5-yl)acetaldehyde has a molecular weight of 181.23 g/mol, XLogP of 1.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-5-yl)acetaldehyde is sourced from PubChem (CID 130035986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).