(1R,2R,3S,4R)-3-azidocyclohex-5-ene-1,2,4-triol

C6H9N3O3 — CID 130980047

IUPAC(1R,2R,3S,4R)-3-azidocyclohex-5-ene-1,2,4-triol
SMILES[N-]=[N+]=N[C@@H]1[C@@H](O)[C@H](O)C=C[C@H]1O
InChIInChI=1S/C6H9N3O3/c7-9-8-5-3(10)1-2-4(11)6(5)12/h1-6,10-12H/t3-,4-,5+,6+/m1/s1
InChIKeyDLZRWQKHNMORNX-ZXXMMSQZSA-N
MW171.16 g/mol
LogP-0.68
Rot. Bonds1

About (1R,2R,3S,4R)-3-azidocyclohex-5-ene-1,2,4-triol

(1R,2R,3S,4R)-3-azidocyclohex-5-ene-1,2,4-triol (PubChem CID 130980047) has the molecular formula C6H9N3O3 and a molecular weight of 171.16 g/mol. Its IUPAC name is (1R,2R,3S,4R)-3-azidocyclohex-5-ene-1,2,4-triol.

Molecular Properties

Compound Name(1R,2R,3S,4R)-3-azidocyclohex-5-ene-1,2,4-triol
PubChem CID130980047
Molecular FormulaC6H9N3O3
Molecular Weight171.16 g/mol
Exact Mass171.06
IUPAC Name(1R,2R,3S,4R)-3-azidocyclohex-5-ene-1,2,4-triol
SMILES[N-]=[N+]=N[C@@H]1[C@@H](O)[C@H](O)C=C[C@H]1O
InChIInChI=1S/C6H9N3O3/c7-9-8-5-3(10)1-2-4(11)6(5)12/h1-6,10-12H/t3-,4-,5+,6+/m1/s1
InChIKeyDLZRWQKHNMORNX-ZXXMMSQZSA-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'}

Analyze (1R,2R,3S,4R)-3-azidocyclohex-5-ene-1,2,4-triol with MolForge

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Related Compounds

(3R,4R)-3-azido-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-4-ol
CID 160728491
cis-(1R,3S)-2-azidocyclopentane-1,3-diol
CID 130822614
(1R,2R,3S,6S)-3,6-diazidocyclohex-4-ene-1,2-diol
CID 11769412
(1S,2R,3R,4R)-cyclohex-5-ene-1,2,3,4-tetrol
CID 10057625
[(1S,2R,3S,4S,5S,6R)-2-acetyloxy-5-azido-3,4,6-trihydroxycyclohexyl] acetate
CID 102586452
4-azido-6-(hydroxymethyl)oxane-2,3,5-triol
CID 12775534
(1R,2S,3R,4S,5R,6R)-4-azido-6-methoxycyclohexane-1,2,3,5-tetrol
CID 101098070
(1R,2S,3S,4S,5S,6S)-5-azido-3-bromo-7-oxabicyclo[4.1.0]heptane-2,4-diol
CID 11010361
(3S,4R,5S,6R)-3,4-diazido-6-(hydroxymethyl)oxane-2,5-diol
CID 10466374
(2S,3R,4S,5S)-4-azido-2-methoxythiane-3,5-diol
CID 131075351
2,5-diazidocyclopentan-1-ol
CID 85255446
(1S,2S,4S,5S)-2,5-diazidocyclohexane-1,4-diol
CID 131137989

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4R)-3-azidocyclohex-5-ene-1,2,4-triol?
The IUPAC name of (1R,2R,3S,4R)-3-azidocyclohex-5-ene-1,2,4-triol (CID 130980047) is (1R,2R,3S,4R)-3-azidocyclohex-5-ene-1,2,4-triol.
What is the SMILES notation for (1R,2R,3S,4R)-3-azidocyclohex-5-ene-1,2,4-triol?
The canonical SMILES for (1R,2R,3S,4R)-3-azidocyclohex-5-ene-1,2,4-triol is [N-]=[N+]=N[C@@H]1[C@@H](O)[C@H](O)C=C[C@H]1O.
What is the InChIKey of (1R,2R,3S,4R)-3-azidocyclohex-5-ene-1,2,4-triol?
The InChIKey is DLZRWQKHNMORNX-ZXXMMSQZSA-N. The full InChI is InChI=1S/C6H9N3O3/c7-9-8-5-3(10)1-2-4(11)6(5)12/h1-6,10-12H/t3-,4-,5+,6+/m1/s1.
What are the key properties of (1R,2R,3S,4R)-3-azidocyclohex-5-ene-1,2,4-triol?
(1R,2R,3S,4R)-3-azidocyclohex-5-ene-1,2,4-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 (1R,2R,3S,4R)-3-azidocyclohex-5-ene-1,2,4-triol is sourced from PubChem (CID 130980047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).