(4S,5R)-4-azido-5-tritiooxycyclohexene

C6H9N3O — CID 59082225

IUPAC(4S,5R)-4-azido-5-tritiooxycyclohexene
SMILES[3H]O[C@@H]1CC=CC[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C6H9N3O/c7-9-8-5-3-1-2-4-6(5)10/h1-2,5-6,10H,3-4H2/t5-,6+/m0/s1/i10T
InChIKeyUHAGTQQTBGSUKD-GPZKRZNSSA-N
MW141.17 g/mol
LogP1.38
Rot. Bonds2

About (4S,5R)-4-azido-5-tritiooxycyclohexene

(4S,5R)-4-azido-5-tritiooxycyclohexene (PubChem CID 59082225) has the molecular formula C6H9N3O and a molecular weight of 141.17 g/mol. Its IUPAC name is (4S,5R)-4-azido-5-tritiooxycyclohexene.

Molecular Properties

Compound Name(4S,5R)-4-azido-5-tritiooxycyclohexene
PubChem CID59082225
Molecular FormulaC6H9N3O
Molecular Weight141.17 g/mol
Exact Mass141.08
IUPAC Name(4S,5R)-4-azido-5-tritiooxycyclohexene
SMILES[3H]O[C@@H]1CC=CC[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C6H9N3O/c7-9-8-5-3-1-2-4-6(5)10/h1-2,5-6,10H,3-4H2/t5-,6+/m0/s1/i10T
InChIKeyUHAGTQQTBGSUKD-GPZKRZNSSA-N
XLogP1.38
TPSA68.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 51.38
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-azido-5-tritiooxycyclohexene?
The IUPAC name of (4S,5R)-4-azido-5-tritiooxycyclohexene (CID 59082225) is (4S,5R)-4-azido-5-tritiooxycyclohexene.
What is the SMILES notation for (4S,5R)-4-azido-5-tritiooxycyclohexene?
The canonical SMILES for (4S,5R)-4-azido-5-tritiooxycyclohexene is [3H]O[C@@H]1CC=CC[C@@H]1N=[N+]=[N-].
What is the InChIKey of (4S,5R)-4-azido-5-tritiooxycyclohexene?
The InChIKey is UHAGTQQTBGSUKD-GPZKRZNSSA-N. The full InChI is InChI=1S/C6H9N3O/c7-9-8-5-3-1-2-4-6(5)10/h1-2,5-6,10H,3-4H2/t5-,6+/m0/s1/i10T.
What are the key properties of (4S,5R)-4-azido-5-tritiooxycyclohexene?
(4S,5R)-4-azido-5-tritiooxycyclohexene has a molecular weight of 141.17 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-azido-5-tritiooxycyclohexene is sourced from PubChem (CID 59082225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).