4-azido-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole

C7H12N4 — CID 76594383

IUPAC4-azido-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole
SMILES[N-]=[N+]=NC1CCC2CNCC21
InChIInChI=1S/C7H12N4/c8-11-10-7-2-1-5-3-9-4-6(5)7/h5-7,9H,1-4H2
InChIKeyCKLZGXPOWHFKIZ-UHFFFAOYSA-N
MW152.20 g/mol
LogP1.29
Rot. Bonds1

About 4-azido-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole

4-azido-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole (PubChem CID 76594383) has the molecular formula C7H12N4 and a molecular weight of 152.20 g/mol. Its IUPAC name is 4-azido-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole.

Molecular Properties

Compound Name4-azido-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole
PubChem CID76594383
Molecular FormulaC7H12N4
Molecular Weight152.20 g/mol
Exact Mass152.11
IUPAC Name4-azido-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole
SMILES[N-]=[N+]=NC1CCC2CNCC21
InChIInChI=1S/C7H12N4/c8-11-10-7-2-1-5-3-9-4-6(5)7/h5-7,9H,1-4H2
InChIKeyCKLZGXPOWHFKIZ-UHFFFAOYSA-N
XLogP1.29
TPSA60.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.20
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-azido-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole?
The IUPAC name of 4-azido-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole (CID 76594383) is 4-azido-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole.
What is the SMILES notation for 4-azido-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole?
The canonical SMILES for 4-azido-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole is [N-]=[N+]=NC1CCC2CNCC21.
What is the InChIKey of 4-azido-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole?
The InChIKey is CKLZGXPOWHFKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4/c8-11-10-7-2-1-5-3-9-4-6(5)7/h5-7,9H,1-4H2.
What are the key properties of 4-azido-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole?
4-azido-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole has a molecular weight of 152.20 g/mol, XLogP of 1.29, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azido-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole is sourced from PubChem (CID 76594383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).