2-azido-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-one

C8H12N4O — CID 23076672

IUPAC2-azido-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-one
SMILES[N-]=[N+]=NC1CC2CC(=O)CCN2C1
InChIInChI=1S/C8H12N4O/c9-11-10-6-3-7-4-8(13)1-2-12(7)5-6/h6-7H,1-5H2
InChIKeyOZXOFHJKUYIHIP-UHFFFAOYSA-N
MW180.21 g/mol
LogP1.10
Rot. Bonds1

About 2-azido-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-one

2-azido-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-one (PubChem CID 23076672) has the molecular formula C8H12N4O and a molecular weight of 180.21 g/mol. Its IUPAC name is 2-azido-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-one.

Molecular Properties

Compound Name2-azido-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-one
PubChem CID23076672
Molecular FormulaC8H12N4O
Molecular Weight180.21 g/mol
Exact Mass180.10
IUPAC Name2-azido-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-one
SMILES[N-]=[N+]=NC1CC2CC(=O)CCN2C1
InChIInChI=1S/C8H12N4O/c9-11-10-6-3-7-4-8(13)1-2-12(7)5-6/h6-7H,1-5H2
InChIKeyOZXOFHJKUYIHIP-UHFFFAOYSA-N
XLogP1.10
TPSA69.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-azido-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-one?
The IUPAC name of 2-azido-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-one (CID 23076672) is 2-azido-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-one.
What is the SMILES notation for 2-azido-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-one?
The canonical SMILES for 2-azido-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-one is [N-]=[N+]=NC1CC2CC(=O)CCN2C1.
What is the InChIKey of 2-azido-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-one?
The InChIKey is OZXOFHJKUYIHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O/c9-11-10-6-3-7-4-8(13)1-2-12(7)5-6/h6-7H,1-5H2.
What are the key properties of 2-azido-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-one?
2-azido-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-one has a molecular weight of 180.21 g/mol, XLogP of 1.10, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azido-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-one is sourced from PubChem (CID 23076672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).