(1S,2S,3R,6S)-6-azidocyclohex-4-ene-1,2,3-triol

C6H9N3O3 — CID 130913342

IUPAC(1S,2S,3R,6S)-6-azidocyclohex-4-ene-1,2,3-triol
SMILES[N-]=[N+]=N[C@H]1C=C[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C6H9N3O3/c7-9-8-3-1-2-4(10)6(12)5(3)11/h1-6,10-12H/t3-,4+,5-,6-/m0/s1
InChIKeyDXGRXQJAFAIXJI-FSIIMWSLSA-N
MW171.16 g/mol
LogP-0.68
Rot. Bonds1

About (1S,2S,3R,6S)-6-azidocyclohex-4-ene-1,2,3-triol

(1S,2S,3R,6S)-6-azidocyclohex-4-ene-1,2,3-triol (PubChem CID 130913342) has the molecular formula C6H9N3O3 and a molecular weight of 171.16 g/mol. Its IUPAC name is (1S,2S,3R,6S)-6-azidocyclohex-4-ene-1,2,3-triol.

Molecular Properties

Compound Name(1S,2S,3R,6S)-6-azidocyclohex-4-ene-1,2,3-triol
PubChem CID130913342
Molecular FormulaC6H9N3O3
Molecular Weight171.16 g/mol
Exact Mass171.06
IUPAC Name(1S,2S,3R,6S)-6-azidocyclohex-4-ene-1,2,3-triol
SMILES[N-]=[N+]=N[C@H]1C=C[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C6H9N3O3/c7-9-8-3-1-2-4(10)6(12)5(3)11/h1-6,10-12H/t3-,4+,5-,6-/m0/s1
InChIKeyDXGRXQJAFAIXJI-FSIIMWSLSA-N
XLogP-0.68
TPSA109.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.16
LogP ≤ 5-0.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 (1S,2S,3R,6S)-6-azidocyclohex-4-ene-1,2,3-triol?
The IUPAC name of (1S,2S,3R,6S)-6-azidocyclohex-4-ene-1,2,3-triol (CID 130913342) is (1S,2S,3R,6S)-6-azidocyclohex-4-ene-1,2,3-triol.
What is the SMILES notation for (1S,2S,3R,6S)-6-azidocyclohex-4-ene-1,2,3-triol?
The canonical SMILES for (1S,2S,3R,6S)-6-azidocyclohex-4-ene-1,2,3-triol is [N-]=[N+]=N[C@H]1C=C[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (1S,2S,3R,6S)-6-azidocyclohex-4-ene-1,2,3-triol?
The InChIKey is DXGRXQJAFAIXJI-FSIIMWSLSA-N. The full InChI is InChI=1S/C6H9N3O3/c7-9-8-3-1-2-4(10)6(12)5(3)11/h1-6,10-12H/t3-,4+,5-,6-/m0/s1.
What are the key properties of (1S,2S,3R,6S)-6-azidocyclohex-4-ene-1,2,3-triol?
(1S,2S,3R,6S)-6-azidocyclohex-4-ene-1,2,3-triol has a molecular weight of 171.16 g/mol, XLogP of -0.68, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,6S)-6-azidocyclohex-4-ene-1,2,3-triol is sourced from PubChem (CID 130913342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).