(8aS)-1,2,3,5,6,8a-hexahydroindolizine-8-carbaldehyde

C9H13NO — CID 93496404

IUPAC(8aS)-1,2,3,5,6,8a-hexahydroindolizine-8-carbaldehyde
SMILESO=CC1=CCCN2CCC[C@@H]12
InChIInChI=1S/C9H13NO/c11-7-8-3-1-5-10-6-2-4-9(8)10/h3,7,9H,1-2,4-6H2/t9-/m0/s1
InChIKeyJJSJBRXWYLDVAQ-VIFPVBQESA-N
MW151.21 g/mol
LogP0.98
Rot. Bonds1

About (8aS)-1,2,3,5,6,8a-hexahydroindolizine-8-carbaldehyde

(8aS)-1,2,3,5,6,8a-hexahydroindolizine-8-carbaldehyde (PubChem CID 93496404) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is (8aS)-1,2,3,5,6,8a-hexahydroindolizine-8-carbaldehyde.

Molecular Properties

Compound Name(8aS)-1,2,3,5,6,8a-hexahydroindolizine-8-carbaldehyde
PubChem CID93496404
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name(8aS)-1,2,3,5,6,8a-hexahydroindolizine-8-carbaldehyde
SMILESO=CC1=CCCN2CCC[C@@H]12
InChIInChI=1S/C9H13NO/c11-7-8-3-1-5-10-6-2-4-9(8)10/h3,7,9H,1-2,4-6H2/t9-/m0/s1
InChIKeyJJSJBRXWYLDVAQ-VIFPVBQESA-N
XLogP0.98
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 50.98
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 (8aS)-1,2,3,5,6,8a-hexahydroindolizine-8-carbaldehyde?
The IUPAC name of (8aS)-1,2,3,5,6,8a-hexahydroindolizine-8-carbaldehyde (CID 93496404) is (8aS)-1,2,3,5,6,8a-hexahydroindolizine-8-carbaldehyde.
What is the SMILES notation for (8aS)-1,2,3,5,6,8a-hexahydroindolizine-8-carbaldehyde?
The canonical SMILES for (8aS)-1,2,3,5,6,8a-hexahydroindolizine-8-carbaldehyde is O=CC1=CCCN2CCC[C@@H]12.
What is the InChIKey of (8aS)-1,2,3,5,6,8a-hexahydroindolizine-8-carbaldehyde?
The InChIKey is JJSJBRXWYLDVAQ-VIFPVBQESA-N. The full InChI is InChI=1S/C9H13NO/c11-7-8-3-1-5-10-6-2-4-9(8)10/h3,7,9H,1-2,4-6H2/t9-/m0/s1.
What are the key properties of (8aS)-1,2,3,5,6,8a-hexahydroindolizine-8-carbaldehyde?
(8aS)-1,2,3,5,6,8a-hexahydroindolizine-8-carbaldehyde has a molecular weight of 151.21 g/mol, XLogP of 0.98, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-1,2,3,5,6,8a-hexahydroindolizine-8-carbaldehyde is sourced from PubChem (CID 93496404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).