cis-(3S,5R)-3,5-diazidocyclohexan-1-one

C6H8N6O — CID 118066035

IUPACcis-(3S,5R)-3,5-diazidocyclohexan-1-one
SMILES[N-]=[N+]=N[C@@H]1CC(=O)C[C@H](N=[N+]=[N-])C1
InChIInChI=1S/C6H8N6O/c7-11-9-4-1-5(10-12-8)3-6(13)2-4/h4-5H,1-3H2/t4-,5+
InChIKeyDMOZWBFTIYQHNM-SYDPRGILSA-N
MW180.17 g/mol
LogP2.10
Rot. Bonds2

About cis-(3S,5R)-3,5-diazidocyclohexan-1-one

cis-(3S,5R)-3,5-diazidocyclohexan-1-one (PubChem CID 118066035) has the molecular formula C6H8N6O and a molecular weight of 180.17 g/mol. Its IUPAC name is cis-(3S,5R)-3,5-diazidocyclohexan-1-one.

Molecular Properties

Compound Namecis-(3S,5R)-3,5-diazidocyclohexan-1-one
PubChem CID118066035
Molecular FormulaC6H8N6O
Molecular Weight180.17 g/mol
Exact Mass180.08
IUPAC Namecis-(3S,5R)-3,5-diazidocyclohexan-1-one
SMILES[N-]=[N+]=N[C@@H]1CC(=O)C[C@H](N=[N+]=[N-])C1
InChIInChI=1S/C6H8N6O/c7-11-9-4-1-5(10-12-8)3-6(13)2-4/h4-5H,1-3H2/t4-,5+
InChIKeyDMOZWBFTIYQHNM-SYDPRGILSA-N
XLogP2.10
TPSA114.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.17
LogP ≤ 52.10
H-Bond Donors ≤ 50
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

3-Azidocyclohexanone
CID 11217297
cis-(2S,3R)-3-azido-2-iodocyclohexan-1-one
CID 134994951
3-Azidocyclohexane-1,2-dione
CID 14670211
(3S)-3-azidocyclohexan-1-one
CID 124397916
(3R)-3-azidocyclohexan-1-one
CID 124397917

Frequently Asked Questions

What is the IUPAC name of cis-(3S,5R)-3,5-diazidocyclohexan-1-one?
The IUPAC name of cis-(3S,5R)-3,5-diazidocyclohexan-1-one (CID 118066035) is cis-(3S,5R)-3,5-diazidocyclohexan-1-one.
What is the SMILES notation for cis-(3S,5R)-3,5-diazidocyclohexan-1-one?
The canonical SMILES for cis-(3S,5R)-3,5-diazidocyclohexan-1-one is [N-]=[N+]=N[C@@H]1CC(=O)C[C@H](N=[N+]=[N-])C1.
What is the InChIKey of cis-(3S,5R)-3,5-diazidocyclohexan-1-one?
The InChIKey is DMOZWBFTIYQHNM-SYDPRGILSA-N. The full InChI is InChI=1S/C6H8N6O/c7-11-9-4-1-5(10-12-8)3-6(13)2-4/h4-5H,1-3H2/t4-,5+.
What are the key properties of cis-(3S,5R)-3,5-diazidocyclohexan-1-one?
cis-(3S,5R)-3,5-diazidocyclohexan-1-one has a molecular weight of 180.17 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(3S,5R)-3,5-diazidocyclohexan-1-one is sourced from PubChem (CID 118066035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).