3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbaldehyde

C8H13NO — CID 91066084

IUPAC3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbaldehyde
SMILESO=CN1CC2CCCC2C1
InChIInChI=1S/C8H13NO/c10-6-9-4-7-2-1-3-8(7)5-9/h6-8H,1-5H2
InChIKeyVZBUEAHSZZDWKR-UHFFFAOYSA-N
MW139.20 g/mol
LogP0.87
Rot. Bonds1

About 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbaldehyde

3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbaldehyde (PubChem CID 91066084) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbaldehyde
PubChem CID91066084
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbaldehyde
SMILESO=CN1CC2CCCC2C1
InChIInChI=1S/C8H13NO/c10-6-9-4-7-2-1-3-8(7)5-9/h6-8H,1-5H2
InChIKeyVZBUEAHSZZDWKR-UHFFFAOYSA-N
XLogP0.87
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbaldehyde?
The IUPAC name of 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbaldehyde (CID 91066084) is 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbaldehyde.
What is the SMILES notation for 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbaldehyde?
The canonical SMILES for 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbaldehyde is O=CN1CC2CCCC2C1.
What is the InChIKey of 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbaldehyde?
The InChIKey is VZBUEAHSZZDWKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO/c10-6-9-4-7-2-1-3-8(7)5-9/h6-8H,1-5H2.
What are the key properties of 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbaldehyde?
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbaldehyde has a molecular weight of 139.20 g/mol, XLogP of 0.87, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbaldehyde is sourced from PubChem (CID 91066084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).