ethyl 2,2,2-trideuterioethanimidate

C4H9NO — CID 13000589

IUPACethyl 2,2,2-trideuterioethanimidate
SMILES[H]/N=C(\OCC)C([2H])([2H])[2H]
InChIInChI=1S/C4H9NO/c1-3-6-4(2)5/h5H,3H2,1-2H3/b5-4-/i2D3
InChIKeyJMIAPORGEDIDLT-WLDDHVFCSA-N
MW90.14 g/mol
LogP1.02
Rot. Bonds2

About ethyl 2,2,2-trideuterioethanimidate

ethyl 2,2,2-trideuterioethanimidate (PubChem CID 13000589) has the molecular formula C4H9NO and a molecular weight of 90.14 g/mol. Its IUPAC name is ethyl 2,2,2-trideuterioethanimidate.

Molecular Properties

Compound Nameethyl 2,2,2-trideuterioethanimidate
PubChem CID13000589
Molecular FormulaC4H9NO
Molecular Weight90.14 g/mol
Exact Mass90.09
IUPAC Nameethyl 2,2,2-trideuterioethanimidate
SMILES[H]/N=C(\OCC)C([2H])([2H])[2H]
InChIInChI=1S/C4H9NO/c1-3-6-4(2)5/h5H,3H2,1-2H3/b5-4-/i2D3
InChIKeyJMIAPORGEDIDLT-WLDDHVFCSA-N
XLogP1.02
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50090.14
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2,2-trideuterioethanimidate?
The IUPAC name of ethyl 2,2,2-trideuterioethanimidate (CID 13000589) is ethyl 2,2,2-trideuterioethanimidate.
What is the SMILES notation for ethyl 2,2,2-trideuterioethanimidate?
The canonical SMILES for ethyl 2,2,2-trideuterioethanimidate is [H]/N=C(\OCC)C([2H])([2H])[2H].
What is the InChIKey of ethyl 2,2,2-trideuterioethanimidate?
The InChIKey is JMIAPORGEDIDLT-WLDDHVFCSA-N. The full InChI is InChI=1S/C4H9NO/c1-3-6-4(2)5/h5H,3H2,1-2H3/b5-4-/i2D3.
What are the key properties of ethyl 2,2,2-trideuterioethanimidate?
ethyl 2,2,2-trideuterioethanimidate has a molecular weight of 90.14 g/mol, XLogP of 1.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2,2-trideuterioethanimidate is sourced from PubChem (CID 13000589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).