cis-(2S,3R)-3-azido-2-iodocyclohexan-1-one

C6H8IN3O — CID 134994951

IUPACcis-(2S,3R)-3-azido-2-iodocyclohexan-1-one
SMILES[N-]=[N+]=N[C@@H]1CCCC(=O)[C@H]1I
InChIInChI=1S/C6H8IN3O/c7-6-4(9-10-8)2-1-3-5(6)11/h4,6H,1-3H2/t4-,6+/m1/s1
InChIKeyHFDYKFNAQLIPKP-XINAWCOVSA-N
MW265.05 g/mol
LogP2.22
Rot. Bonds1

About cis-(2S,3R)-3-azido-2-iodocyclohexan-1-one

cis-(2S,3R)-3-azido-2-iodocyclohexan-1-one (PubChem CID 134994951) has the molecular formula C6H8IN3O and a molecular weight of 265.05 g/mol. Its IUPAC name is cis-(2S,3R)-3-azido-2-iodocyclohexan-1-one.

Molecular Properties

Compound Namecis-(2S,3R)-3-azido-2-iodocyclohexan-1-one
PubChem CID134994951
Molecular FormulaC6H8IN3O
Molecular Weight265.05 g/mol
Exact Mass264.97
IUPAC Namecis-(2S,3R)-3-azido-2-iodocyclohexan-1-one
SMILES[N-]=[N+]=N[C@@H]1CCCC(=O)[C@H]1I
InChIInChI=1S/C6H8IN3O/c7-6-4(9-10-8)2-1-3-5(6)11/h4,6H,1-3H2/t4-,6+/m1/s1
InChIKeyHFDYKFNAQLIPKP-XINAWCOVSA-N
XLogP2.22
TPSA65.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.05
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 cis-(2S,3R)-3-azido-2-iodocyclohexan-1-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cis-(2S,3R)-3-azido-2-iodocyclohexan-1-one?
The IUPAC name of cis-(2S,3R)-3-azido-2-iodocyclohexan-1-one (CID 134994951) is cis-(2S,3R)-3-azido-2-iodocyclohexan-1-one.
What is the SMILES notation for cis-(2S,3R)-3-azido-2-iodocyclohexan-1-one?
The canonical SMILES for cis-(2S,3R)-3-azido-2-iodocyclohexan-1-one is [N-]=[N+]=N[C@@H]1CCCC(=O)[C@H]1I.
What is the InChIKey of cis-(2S,3R)-3-azido-2-iodocyclohexan-1-one?
The InChIKey is HFDYKFNAQLIPKP-XINAWCOVSA-N. The full InChI is InChI=1S/C6H8IN3O/c7-6-4(9-10-8)2-1-3-5(6)11/h4,6H,1-3H2/t4-,6+/m1/s1.
What are the key properties of cis-(2S,3R)-3-azido-2-iodocyclohexan-1-one?
cis-(2S,3R)-3-azido-2-iodocyclohexan-1-one has a molecular weight of 265.05 g/mol, XLogP of 2.22, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2S,3R)-3-azido-2-iodocyclohexan-1-one is sourced from PubChem (CID 134994951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).