2-deuterio-2-deuteriooxyacetonitrile

C2H3NO — CID 90699159

IUPAC2-deuterio-2-deuteriooxyacetonitrile
SMILES[2H]OC([2H])C#N
InChIInChI=1S/C2H3NO/c3-1-2-4/h4H,2H2/i2D,4D
InChIKeyLTYRAPJYLUPLCI-XRIVEGAOSA-N
MW59.06 g/mol
LogP-0.50
Rot. Bonds1

About 2-deuterio-2-deuteriooxyacetonitrile

2-deuterio-2-deuteriooxyacetonitrile (PubChem CID 90699159) has the molecular formula C2H3NO and a molecular weight of 59.06 g/mol. Its IUPAC name is 2-deuterio-2-deuteriooxyacetonitrile.

Molecular Properties

Compound Name2-deuterio-2-deuteriooxyacetonitrile
PubChem CID90699159
Molecular FormulaC2H3NO
Molecular Weight59.06 g/mol
Exact Mass59.03
IUPAC Name2-deuterio-2-deuteriooxyacetonitrile
SMILES[2H]OC([2H])C#N
InChIInChI=1S/C2H3NO/c3-1-2-4/h4H,2H2/i2D,4D
InChIKeyLTYRAPJYLUPLCI-XRIVEGAOSA-N
XLogP-0.50
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms4
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50059.06
LogP ≤ 5-0.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-deuterio-2-deuteriooxyacetonitrile?
The IUPAC name of 2-deuterio-2-deuteriooxyacetonitrile (CID 90699159) is 2-deuterio-2-deuteriooxyacetonitrile.
What is the SMILES notation for 2-deuterio-2-deuteriooxyacetonitrile?
The canonical SMILES for 2-deuterio-2-deuteriooxyacetonitrile is [2H]OC([2H])C#N.
What is the InChIKey of 2-deuterio-2-deuteriooxyacetonitrile?
The InChIKey is LTYRAPJYLUPLCI-XRIVEGAOSA-N. The full InChI is InChI=1S/C2H3NO/c3-1-2-4/h4H,2H2/i2D,4D.
What are the key properties of 2-deuterio-2-deuteriooxyacetonitrile?
2-deuterio-2-deuteriooxyacetonitrile has a molecular weight of 59.06 g/mol, XLogP of -0.50, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-deuterio-2-deuteriooxyacetonitrile is sourced from PubChem (CID 90699159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).