3,3,3-trideuterio-2-(dimethylamino)-2-(trideuteriomethyl)propanenitrile

C6H12N2 — CID 87657217

IUPAC3,3,3-trideuterio-2-(dimethylamino)-2-(trideuteriomethyl)propanenitrile
SMILES[2H]C([2H])([2H])C(C#N)(N(C)C)C([2H])([2H])[2H]
InChIInChI=1S/C6H12N2/c1-6(2,5-7)8(3)4/h1-4H3/i1D3,2D3
InChIKeyRIDGSEGTBIWFTK-WFGJKAKNSA-N
MW118.21 g/mol
LogP0.85
Rot. Bonds3

About 3,3,3-trideuterio-2-(dimethylamino)-2-(trideuteriomethyl)propanenitrile

3,3,3-trideuterio-2-(dimethylamino)-2-(trideuteriomethyl)propanenitrile (PubChem CID 87657217) has the molecular formula C6H12N2 and a molecular weight of 118.21 g/mol. Its IUPAC name is 3,3,3-trideuterio-2-(dimethylamino)-2-(trideuteriomethyl)propanenitrile.

Molecular Properties

Compound Name3,3,3-trideuterio-2-(dimethylamino)-2-(trideuteriomethyl)propanenitrile
PubChem CID87657217
Molecular FormulaC6H12N2
Molecular Weight118.21 g/mol
Exact Mass118.14
IUPAC Name3,3,3-trideuterio-2-(dimethylamino)-2-(trideuteriomethyl)propanenitrile
SMILES[2H]C([2H])([2H])C(C#N)(N(C)C)C([2H])([2H])[2H]
InChIInChI=1S/C6H12N2/c1-6(2,5-7)8(3)4/h1-4H3/i1D3,2D3
InChIKeyRIDGSEGTBIWFTK-WFGJKAKNSA-N
XLogP0.85
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.21
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 10510831
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CID 233394
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CID 13144607
CID 13144607
CID 18472060
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CID 22973010
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CID 59151740
CID 59151740
CID 88443897
CID 88443897
CID 126664097
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CID 160535578
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CID 162210745
CID 162210745

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trideuterio-2-(dimethylamino)-2-(trideuteriomethyl)propanenitrile?
The IUPAC name of 3,3,3-trideuterio-2-(dimethylamino)-2-(trideuteriomethyl)propanenitrile (CID 87657217) is 3,3,3-trideuterio-2-(dimethylamino)-2-(trideuteriomethyl)propanenitrile.
What is the SMILES notation for 3,3,3-trideuterio-2-(dimethylamino)-2-(trideuteriomethyl)propanenitrile?
The canonical SMILES for 3,3,3-trideuterio-2-(dimethylamino)-2-(trideuteriomethyl)propanenitrile is [2H]C([2H])([2H])C(C#N)(N(C)C)C([2H])([2H])[2H].
What is the InChIKey of 3,3,3-trideuterio-2-(dimethylamino)-2-(trideuteriomethyl)propanenitrile?
The InChIKey is RIDGSEGTBIWFTK-WFGJKAKNSA-N. The full InChI is InChI=1S/C6H12N2/c1-6(2,5-7)8(3)4/h1-4H3/i1D3,2D3.
What are the key properties of 3,3,3-trideuterio-2-(dimethylamino)-2-(trideuteriomethyl)propanenitrile?
3,3,3-trideuterio-2-(dimethylamino)-2-(trideuteriomethyl)propanenitrile has a molecular weight of 118.21 g/mol, XLogP of 0.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trideuterio-2-(dimethylamino)-2-(trideuteriomethyl)propanenitrile is sourced from PubChem (CID 87657217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).