(1R,2S,3R)-3-azidocyclohexane-1,2-diol

C6H11N3O2 — CID 13427856

IUPAC(1R,2S,3R)-3-azidocyclohexane-1,2-diol
SMILES[N-]=[N+]=N[C@@H]1CCC[C@@H](O)[C@H]1O
InChIInChI=1S/C6H11N3O2/c7-9-8-4-2-1-3-5(10)6(4)11/h4-6,10-11H,1-3H2/t4-,5-,6+/m1/s1
InChIKeyBYJLFVCKKHKGQZ-PBXRRBTRSA-N
MW157.17 g/mol
LogP0.57
Rot. Bonds1

About (1R,2S,3R)-3-azidocyclohexane-1,2-diol

(1R,2S,3R)-3-azidocyclohexane-1,2-diol (PubChem CID 13427856) has the molecular formula C6H11N3O2 and a molecular weight of 157.17 g/mol. Its IUPAC name is (1R,2S,3R)-3-azidocyclohexane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R)-3-azidocyclohexane-1,2-diol
PubChem CID13427856
Molecular FormulaC6H11N3O2
Molecular Weight157.17 g/mol
Exact Mass157.09
IUPAC Name(1R,2S,3R)-3-azidocyclohexane-1,2-diol
SMILES[N-]=[N+]=N[C@@H]1CCC[C@@H](O)[C@H]1O
InChIInChI=1S/C6H11N3O2/c7-9-8-4-2-1-3-5(10)6(4)11/h4-6,10-11H,1-3H2/t4-,5-,6+/m1/s1
InChIKeyBYJLFVCKKHKGQZ-PBXRRBTRSA-N
XLogP0.57
TPSA89.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 50.57
H-Bond Donors ≤ 52
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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Related Compounds

(1R,2R,3S)-3-azidocyclohexane-1,2-diol
CID 13427857
(1R,2S,3S)-3-azidocyclohexane-1,2-diol
CID 13427858
2,5-diazidocyclopentan-1-ol
CID 85255446
cis-(1R,2S)-2-azidocyclohexan-1-ol;molecular fluorine
CID 167634886
trans-(1S,6R)-2-azido-6-carbazol-9-ylcyclohexan-1-ol
CID 134238564
(1S,2S,4S,5S)-2,5-diazidocyclohexane-1,4-diol
CID 131137989
trans-(1S,6R)-2-azido-6-(3,6-difluorocarbazol-9-yl)cyclohexan-1-ol
CID 134238529
trans-(1S,2S)-2-azidocyclopentane-1-carboxylic acid
CID 11469195
trans-(1S,2S)-2-azidocyclopentane-1-sulfonic acid
CID 101028855
8-azidocyclooct-4-en-1-ol
CID 173485913
cis-(1R,3S)-2-azidocyclopentane-1,3-diol
CID 130822614
trans-(3R,4R)-3,4-diazidocyclopentan-1-ol
CID 173485365

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R)-3-azidocyclohexane-1,2-diol?
The IUPAC name of (1R,2S,3R)-3-azidocyclohexane-1,2-diol (CID 13427856) is (1R,2S,3R)-3-azidocyclohexane-1,2-diol.
What is the SMILES notation for (1R,2S,3R)-3-azidocyclohexane-1,2-diol?
The canonical SMILES for (1R,2S,3R)-3-azidocyclohexane-1,2-diol is [N-]=[N+]=N[C@@H]1CCC[C@@H](O)[C@H]1O.
What is the InChIKey of (1R,2S,3R)-3-azidocyclohexane-1,2-diol?
The InChIKey is BYJLFVCKKHKGQZ-PBXRRBTRSA-N. The full InChI is InChI=1S/C6H11N3O2/c7-9-8-4-2-1-3-5(10)6(4)11/h4-6,10-11H,1-3H2/t4-,5-,6+/m1/s1.
What are the key properties of (1R,2S,3R)-3-azidocyclohexane-1,2-diol?
(1R,2S,3R)-3-azidocyclohexane-1,2-diol has a molecular weight of 157.17 g/mol, XLogP of 0.57, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R)-3-azidocyclohexane-1,2-diol is sourced from PubChem (CID 13427856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).