1-isocyano-2-methyl-2-(trideuteriomethoxy)propane

C6H11NO — CID 131667776

IUPAC1-isocyano-2-methyl-2-(trideuteriomethoxy)propane
SMILES[2H]C([2H])([2H])OC(C)(C)C[N+]#[C-]
InChIInChI=1S/C6H11NO/c1-6(2,8-4)5-7-3/h5H2,1-2,4H3/i4D3
InChIKeyLJJFNFYPZOHRHM-GKOSEXJESA-N
MW116.18 g/mol
LogP1.33
Rot. Bonds3

About 1-isocyano-2-methyl-2-(trideuteriomethoxy)propane

1-isocyano-2-methyl-2-(trideuteriomethoxy)propane (PubChem CID 131667776) has the molecular formula C6H11NO and a molecular weight of 116.18 g/mol. Its IUPAC name is 1-isocyano-2-methyl-2-(trideuteriomethoxy)propane.

Molecular Properties

Compound Name1-isocyano-2-methyl-2-(trideuteriomethoxy)propane
PubChem CID131667776
Molecular FormulaC6H11NO
Molecular Weight116.18 g/mol
Exact Mass116.10
IUPAC Name1-isocyano-2-methyl-2-(trideuteriomethoxy)propane
SMILES[2H]C([2H])([2H])OC(C)(C)C[N+]#[C-]
InChIInChI=1S/C6H11NO/c1-6(2,8-4)5-7-3/h5H2,1-2,4H3/i4D3
InChIKeyLJJFNFYPZOHRHM-GKOSEXJESA-N
XLogP1.33
TPSA13.59 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.18
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-isocyano-2-methyl-2-(trideuteriomethoxy)propane?
The IUPAC name of 1-isocyano-2-methyl-2-(trideuteriomethoxy)propane (CID 131667776) is 1-isocyano-2-methyl-2-(trideuteriomethoxy)propane.
What is the SMILES notation for 1-isocyano-2-methyl-2-(trideuteriomethoxy)propane?
The canonical SMILES for 1-isocyano-2-methyl-2-(trideuteriomethoxy)propane is [2H]C([2H])([2H])OC(C)(C)C[N+]#[C-].
What is the InChIKey of 1-isocyano-2-methyl-2-(trideuteriomethoxy)propane?
The InChIKey is LJJFNFYPZOHRHM-GKOSEXJESA-N. The full InChI is InChI=1S/C6H11NO/c1-6(2,8-4)5-7-3/h5H2,1-2,4H3/i4D3.
What are the key properties of 1-isocyano-2-methyl-2-(trideuteriomethoxy)propane?
1-isocyano-2-methyl-2-(trideuteriomethoxy)propane has a molecular weight of 116.18 g/mol, XLogP of 1.33, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyano-2-methyl-2-(trideuteriomethoxy)propane is sourced from PubChem (CID 131667776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).