(1S,2S,5S,6S)-1,2,5-triazido-6-iodocyclooctane

C8H12IN9 — CID 102065572

IUPAC(1S,2S,5S,6S)-1,2,5-triazido-6-iodocyclooctane
SMILES[N-]=[N+]=N[C@H]1CC[C@H](N=[N+]=[N-])[C@@H](I)CC[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C8H12IN9/c9-5-1-2-7(14-17-11)8(15-18-12)4-3-6(5)13-16-10/h5-8H,1-4H2/t5-,6-,7-,8-/m0/s1
InChIKeyLXZCIZPMTZJHEB-XAMCCFCMSA-N
MW361.15 g/mol
LogP4.40
Rot. Bonds3

About (1S,2S,5S,6S)-1,2,5-triazido-6-iodocyclooctane

(1S,2S,5S,6S)-1,2,5-triazido-6-iodocyclooctane (PubChem CID 102065572) has the molecular formula C8H12IN9 and a molecular weight of 361.15 g/mol. Its IUPAC name is (1S,2S,5S,6S)-1,2,5-triazido-6-iodocyclooctane.

Molecular Properties

Compound Name(1S,2S,5S,6S)-1,2,5-triazido-6-iodocyclooctane
PubChem CID102065572
Molecular FormulaC8H12IN9
Molecular Weight361.15 g/mol
Exact Mass361.03
IUPAC Name(1S,2S,5S,6S)-1,2,5-triazido-6-iodocyclooctane
SMILES[N-]=[N+]=N[C@H]1CC[C@H](N=[N+]=[N-])[C@@H](I)CC[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C8H12IN9/c9-5-1-2-7(14-17-11)8(15-18-12)4-3-6(5)13-16-10/h5-8H,1-4H2/t5-,6-,7-,8-/m0/s1
InChIKeyLXZCIZPMTZJHEB-XAMCCFCMSA-N
XLogP4.40
TPSA146.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.15
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze (1S,2S,5S,6S)-1,2,5-triazido-6-iodocyclooctane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,5-diazidocyclopentan-1-ol
CID 85255446
(3R,4S)-3,4-diazidothiolane
CID 89359804
trans-(1S,2S)-1-(15N)azido-2-methylcyclopropane
CID 10749143
4-azido-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole
CID 76594383
cis-(1R,3S)-2-azidocyclopentane-1,3-diol
CID 130822614
trans-(3R,4R)-3,4-diazidocyclopentan-1-ol
CID 173485365
(1S,2S,4S,5S)-2,5-diazidocyclohexane-1,4-diol
CID 131137989
(3R,3aS,6R,6aS)-3,6-diazido-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
CID 133139298
(3S,3aR,6R,6aR)-3,6-diazido-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
CID 90042500
(1R,2S,3R)-3-azidocyclohexane-1,2-diol
CID 13427856
8-azidocyclooct-4-en-1-ol
CID 173485913
cis-(1R,2S)-2-azidocyclohexan-1-ol;molecular fluorine
CID 167634886

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S,6S)-1,2,5-triazido-6-iodocyclooctane?
The IUPAC name of (1S,2S,5S,6S)-1,2,5-triazido-6-iodocyclooctane (CID 102065572) is (1S,2S,5S,6S)-1,2,5-triazido-6-iodocyclooctane.
What is the SMILES notation for (1S,2S,5S,6S)-1,2,5-triazido-6-iodocyclooctane?
The canonical SMILES for (1S,2S,5S,6S)-1,2,5-triazido-6-iodocyclooctane is [N-]=[N+]=N[C@H]1CC[C@H](N=[N+]=[N-])[C@@H](I)CC[C@@H]1N=[N+]=[N-].
What is the InChIKey of (1S,2S,5S,6S)-1,2,5-triazido-6-iodocyclooctane?
The InChIKey is LXZCIZPMTZJHEB-XAMCCFCMSA-N. The full InChI is InChI=1S/C8H12IN9/c9-5-1-2-7(14-17-11)8(15-18-12)4-3-6(5)13-16-10/h5-8H,1-4H2/t5-,6-,7-,8-/m0/s1.
What are the key properties of (1S,2S,5S,6S)-1,2,5-triazido-6-iodocyclooctane?
(1S,2S,5S,6S)-1,2,5-triazido-6-iodocyclooctane has a molecular weight of 361.15 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S,6S)-1,2,5-triazido-6-iodocyclooctane is sourced from PubChem (CID 102065572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).