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

C4H7N — CID 54201020

IUPAC3,3,3-trideuterio-2-(trideuteriomethyl)propanenitrile
SMILES[2H]C([2H])([2H])C(C#N)C([2H])([2H])[2H]
InChIInChI=1S/C4H7N/c1-4(2)3-5/h4H,1-2H3/i1D3,2D3
InChIKeyLRDFRRGEGBBSRN-WFGJKAKNSA-N
MW75.14 g/mol
LogP1.17
Rot. Bonds2

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

3,3,3-trideuterio-2-(trideuteriomethyl)propanenitrile (PubChem CID 54201020) has the molecular formula C4H7N and a molecular weight of 75.14 g/mol. Its IUPAC name is 3,3,3-trideuterio-2-(trideuteriomethyl)propanenitrile.

Molecular Properties

Compound Name3,3,3-trideuterio-2-(trideuteriomethyl)propanenitrile
PubChem CID54201020
Molecular FormulaC4H7N
Molecular Weight75.14 g/mol
Exact Mass75.10
IUPAC Name3,3,3-trideuterio-2-(trideuteriomethyl)propanenitrile
SMILES[2H]C([2H])([2H])C(C#N)C([2H])([2H])[2H]
InChIInChI=1S/C4H7N/c1-4(2)3-5/h4H,1-2H3/i1D3,2D3
InChIKeyLRDFRRGEGBBSRN-WFGJKAKNSA-N
XLogP1.17
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50075.14
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trideuterio-2-(trideuteriomethyl)propanenitrile?
The IUPAC name of 3,3,3-trideuterio-2-(trideuteriomethyl)propanenitrile (CID 54201020) is 3,3,3-trideuterio-2-(trideuteriomethyl)propanenitrile.
What is the SMILES notation for 3,3,3-trideuterio-2-(trideuteriomethyl)propanenitrile?
The canonical SMILES for 3,3,3-trideuterio-2-(trideuteriomethyl)propanenitrile is [2H]C([2H])([2H])C(C#N)C([2H])([2H])[2H].
What is the InChIKey of 3,3,3-trideuterio-2-(trideuteriomethyl)propanenitrile?
The InChIKey is LRDFRRGEGBBSRN-WFGJKAKNSA-N. The full InChI is InChI=1S/C4H7N/c1-4(2)3-5/h4H,1-2H3/i1D3,2D3.
What are the key properties of 3,3,3-trideuterio-2-(trideuteriomethyl)propanenitrile?
3,3,3-trideuterio-2-(trideuteriomethyl)propanenitrile has a molecular weight of 75.14 g/mol, XLogP of 1.17, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trideuterio-2-(trideuteriomethyl)propanenitrile is sourced from PubChem (CID 54201020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).