(1S,2S,4S,5S)-2,5-diazidocyclohexane-1,4-diol

C6H10N6O2 — CID 131137989

IUPAC(1S,2S,4S,5S)-2,5-diazidocyclohexane-1,4-diol
SMILES[N-]=[N+]=N[C@H]1C[C@H](O)[C@@H](N=[N+]=[N-])C[C@@H]1O
InChIInChI=1S/C6H10N6O2/c7-11-9-3-1-5(13)4(10-12-8)2-6(3)14/h3-6,13-14H,1-2H2/t3-,4-,5-,6-/m0/s1
InChIKeyLTERTUYKFMDNRX-BXKVDMCESA-N
MW198.19 g/mol
LogP0.86
Rot. Bonds2

About (1S,2S,4S,5S)-2,5-diazidocyclohexane-1,4-diol

(1S,2S,4S,5S)-2,5-diazidocyclohexane-1,4-diol (PubChem CID 131137989) has the molecular formula C6H10N6O2 and a molecular weight of 198.19 g/mol. Its IUPAC name is (1S,2S,4S,5S)-2,5-diazidocyclohexane-1,4-diol.

Molecular Properties

Compound Name(1S,2S,4S,5S)-2,5-diazidocyclohexane-1,4-diol
PubChem CID131137989
Molecular FormulaC6H10N6O2
Molecular Weight198.19 g/mol
Exact Mass198.09
IUPAC Name(1S,2S,4S,5S)-2,5-diazidocyclohexane-1,4-diol
SMILES[N-]=[N+]=N[C@H]1C[C@H](O)[C@@H](N=[N+]=[N-])C[C@@H]1O
InChIInChI=1S/C6H10N6O2/c7-11-9-3-1-5(13)4(10-12-8)2-6(3)14/h3-6,13-14H,1-2H2/t3-,4-,5-,6-/m0/s1
InChIKeyLTERTUYKFMDNRX-BXKVDMCESA-N
XLogP0.86
TPSA137.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.19
LogP ≤ 50.86
H-Bond Donors ≤ 52
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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(1R,2R,4S)-2-azido-4-(hydroxymethyl)cyclopentan-1-ol
CID 71378179
trans-(3R,4R)-3,4-diazidocyclopentan-1-ol
CID 173485365
2,5-diazidocyclopentan-1-ol
CID 85255446
8-azidocyclooct-4-en-1-ol
CID 173485913
(1R,2R,3S)-3-azidocyclohexane-1,2-diol
CID 13427857
cis-(1R,2S)-2-azidocyclohexan-1-ol;molecular fluorine
CID 167634886
(1R,2S,3R)-3-azidocyclohexane-1,2-diol
CID 13427856
(1R,2S,3S)-3-azidocyclohexane-1,2-diol
CID 13427858
trans-(1S,2S)-1-(15N)azido-2-methylcyclopropane
CID 10749143
(1R,2S,3R,5R)-3-azido-5-propan-2-ylcyclohexane-1,2-diol
CID 11106344
cis-(1R,3S)-2-azidocyclopentane-1,3-diol
CID 130822614
[(1S,3R,4R)-4-azido-3-hydroxycyclohexyl] acetate
CID 89412313

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,5S)-2,5-diazidocyclohexane-1,4-diol?
The IUPAC name of (1S,2S,4S,5S)-2,5-diazidocyclohexane-1,4-diol (CID 131137989) is (1S,2S,4S,5S)-2,5-diazidocyclohexane-1,4-diol.
What is the SMILES notation for (1S,2S,4S,5S)-2,5-diazidocyclohexane-1,4-diol?
The canonical SMILES for (1S,2S,4S,5S)-2,5-diazidocyclohexane-1,4-diol is [N-]=[N+]=N[C@H]1C[C@H](O)[C@@H](N=[N+]=[N-])C[C@@H]1O.
What is the InChIKey of (1S,2S,4S,5S)-2,5-diazidocyclohexane-1,4-diol?
The InChIKey is LTERTUYKFMDNRX-BXKVDMCESA-N. The full InChI is InChI=1S/C6H10N6O2/c7-11-9-3-1-5(13)4(10-12-8)2-6(3)14/h3-6,13-14H,1-2H2/t3-,4-,5-,6-/m0/s1.
What are the key properties of (1S,2S,4S,5S)-2,5-diazidocyclohexane-1,4-diol?
(1S,2S,4S,5S)-2,5-diazidocyclohexane-1,4-diol has a molecular weight of 198.19 g/mol, XLogP of 0.86, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,5S)-2,5-diazidocyclohexane-1,4-diol is sourced from PubChem (CID 131137989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).