1-(trideuteriomethyl)aziridine-2-carbonitrile

C4H6N2 — CID 101289908

IUPAC1-(trideuteriomethyl)aziridine-2-carbonitrile
SMILES[2H]C([2H])([2H])N1CC1C#N
InChIInChI=1S/C4H6N2/c1-6-3-4(6)2-5/h4H,3H2,1H3/i1D3
InChIKeyOFGUDXIHTSHDIV-FIBGUPNXSA-N
MW85.12 g/mol
LogP-0.18
Rot. Bonds1

About 1-(trideuteriomethyl)aziridine-2-carbonitrile

1-(trideuteriomethyl)aziridine-2-carbonitrile (PubChem CID 101289908) has the molecular formula C4H6N2 and a molecular weight of 85.12 g/mol. Its IUPAC name is 1-(trideuteriomethyl)aziridine-2-carbonitrile.

Molecular Properties

Compound Name1-(trideuteriomethyl)aziridine-2-carbonitrile
PubChem CID101289908
Molecular FormulaC4H6N2
Molecular Weight85.12 g/mol
Exact Mass85.07
IUPAC Name1-(trideuteriomethyl)aziridine-2-carbonitrile
SMILES[2H]C([2H])([2H])N1CC1C#N
InChIInChI=1S/C4H6N2/c1-6-3-4(6)2-5/h4H,3H2,1H3/i1D3
InChIKeyOFGUDXIHTSHDIV-FIBGUPNXSA-N
XLogP-0.18
TPSA26.80 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50085.12
LogP ≤ 5-0.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(trideuteriomethyl)aziridine-2-carbonitrile?
The IUPAC name of 1-(trideuteriomethyl)aziridine-2-carbonitrile (CID 101289908) is 1-(trideuteriomethyl)aziridine-2-carbonitrile.
What is the SMILES notation for 1-(trideuteriomethyl)aziridine-2-carbonitrile?
The canonical SMILES for 1-(trideuteriomethyl)aziridine-2-carbonitrile is [2H]C([2H])([2H])N1CC1C#N.
What is the InChIKey of 1-(trideuteriomethyl)aziridine-2-carbonitrile?
The InChIKey is OFGUDXIHTSHDIV-FIBGUPNXSA-N. The full InChI is InChI=1S/C4H6N2/c1-6-3-4(6)2-5/h4H,3H2,1H3/i1D3.
What are the key properties of 1-(trideuteriomethyl)aziridine-2-carbonitrile?
1-(trideuteriomethyl)aziridine-2-carbonitrile has a molecular weight of 85.12 g/mol, XLogP of -0.18, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trideuteriomethyl)aziridine-2-carbonitrile is sourced from PubChem (CID 101289908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).