1-[(1,2,2,3,3,4,4,5,5,6-decadeuteriocyclohexyl)-diazomethyl]-1,2,2,3,3,4,4,5,5,6-decadeuteriocyclohexane

C13H22N2 — CID 170576182

IUPAC1-[(1,2,2,3,3,4,4,5,5,6-decadeuteriocyclohexyl)-diazomethyl]-1,2,2,3,3,4,4,5,5,6-decadeuteriocyclohexane
SMILES[2H]C1C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C1([2H])C(=[N+]=[N-])C1([2H])C([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C13H22N2/c14-15-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h11-12H,1-10H2/i1D2,2D2,3D2,4D2,5D2,6D2,7D,8D2,9D,10D2,11D,12D
InChIKeyFFCRRVXFSCAGPA-BIRYXQITSA-N
MW226.46 g/mol
LogP3.82
Rot. Bonds2

About 1-[(1,2,2,3,3,4,4,5,5,6-decadeuteriocyclohexyl)-diazomethyl]-1,2,2,3,3,4,4,5,5,6-decadeuteriocyclohexane

1-[(1,2,2,3,3,4,4,5,5,6-decadeuteriocyclohexyl)-diazomethyl]-1,2,2,3,3,4,4,5,5,6-decadeuteriocyclohexane (PubChem CID 170576182) has the molecular formula C13H22N2 and a molecular weight of 226.46 g/mol. Its IUPAC name is 1-[(1,2,2,3,3,4,4,5,5,6-decadeuteriocyclohexyl)-diazomethyl]-1,2,2,3,3,4,4,5,5,6-decadeuteriocyclohexane.

Molecular Properties

Compound Name1-[(1,2,2,3,3,4,4,5,5,6-decadeuteriocyclohexyl)-diazomethyl]-1,2,2,3,3,4,4,5,5,6-decadeuteriocyclohexane
PubChem CID170576182
Molecular FormulaC13H22N2
Molecular Weight226.46 g/mol
Exact Mass226.30
IUPAC Name1-[(1,2,2,3,3,4,4,5,5,6-decadeuteriocyclohexyl)-diazomethyl]-1,2,2,3,3,4,4,5,5,6-decadeuteriocyclohexane
SMILES[2H]C1C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C1([2H])C(=[N+]=[N-])C1([2H])C([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C13H22N2/c14-15-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h11-12H,1-10H2/i1D2,2D2,3D2,4D2,5D2,6D2,7D,8D2,9D,10D2,11D,12D
InChIKeyFFCRRVXFSCAGPA-BIRYXQITSA-N
XLogP3.82
TPSA36.40 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.46
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1,2,2,3,3,4,4,5,5,6-decadeuteriocyclohexyl)-diazomethyl]-1,2,2,3,3,4,4,5,5,6-decadeuteriocyclohexane?
The IUPAC name of 1-[(1,2,2,3,3,4,4,5,5,6-decadeuteriocyclohexyl)-diazomethyl]-1,2,2,3,3,4,4,5,5,6-decadeuteriocyclohexane (CID 170576182) is 1-[(1,2,2,3,3,4,4,5,5,6-decadeuteriocyclohexyl)-diazomethyl]-1,2,2,3,3,4,4,5,5,6-decadeuteriocyclohexane.
What is the SMILES notation for 1-[(1,2,2,3,3,4,4,5,5,6-decadeuteriocyclohexyl)-diazomethyl]-1,2,2,3,3,4,4,5,5,6-decadeuteriocyclohexane?
The canonical SMILES for 1-[(1,2,2,3,3,4,4,5,5,6-decadeuteriocyclohexyl)-diazomethyl]-1,2,2,3,3,4,4,5,5,6-decadeuteriocyclohexane is [2H]C1C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C1([2H])C(=[N+]=[N-])C1([2H])C([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C1([2H])[2H].
What is the InChIKey of 1-[(1,2,2,3,3,4,4,5,5,6-decadeuteriocyclohexyl)-diazomethyl]-1,2,2,3,3,4,4,5,5,6-decadeuteriocyclohexane?
The InChIKey is FFCRRVXFSCAGPA-BIRYXQITSA-N. The full InChI is InChI=1S/C13H22N2/c14-15-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h11-12H,1-10H2/i1D2,2D2,3D2,4D2,5D2,6D2,7D,8D2,9D,10D2,11D,12D.
What are the key properties of 1-[(1,2,2,3,3,4,4,5,5,6-decadeuteriocyclohexyl)-diazomethyl]-1,2,2,3,3,4,4,5,5,6-decadeuteriocyclohexane?
1-[(1,2,2,3,3,4,4,5,5,6-decadeuteriocyclohexyl)-diazomethyl]-1,2,2,3,3,4,4,5,5,6-decadeuteriocyclohexane has a molecular weight of 226.46 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,2,2,3,3,4,4,5,5,6-decadeuteriocyclohexyl)-diazomethyl]-1,2,2,3,3,4,4,5,5,6-decadeuteriocyclohexane is sourced from PubChem (CID 170576182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).