deuteriooxy(isocyanato)methane

C2H3NO2 — CID 162782214

IUPACdeuteriooxy(isocyanato)methane
SMILES[2H]OCN=C=O
InChIInChI=1S/C2H3NO2/c4-1-3-2-5/h4H,1H2/i4D
InChIKeyIIYRBUWJXKXDQY-QYKNYGDISA-N
MW74.06 g/mol
LogP-0.73
Rot. Bonds2

About deuteriooxy(isocyanato)methane

deuteriooxy(isocyanato)methane (PubChem CID 162782214) has the molecular formula C2H3NO2 and a molecular weight of 74.06 g/mol. Its IUPAC name is deuteriooxy(isocyanato)methane.

Molecular Properties

Compound Namedeuteriooxy(isocyanato)methane
PubChem CID162782214
Molecular FormulaC2H3NO2
Molecular Weight74.06 g/mol
Exact Mass74.02
IUPAC Namedeuteriooxy(isocyanato)methane
SMILES[2H]OCN=C=O
InChIInChI=1S/C2H3NO2/c4-1-3-2-5/h4H,1H2/i4D
InChIKeyIIYRBUWJXKXDQY-QYKNYGDISA-N
XLogP-0.73
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50074.06
LogP ≤ 5-0.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of deuteriooxy(isocyanato)methane?
The IUPAC name of deuteriooxy(isocyanato)methane (CID 162782214) is deuteriooxy(isocyanato)methane.
What is the SMILES notation for deuteriooxy(isocyanato)methane?
The canonical SMILES for deuteriooxy(isocyanato)methane is [2H]OCN=C=O.
What is the InChIKey of deuteriooxy(isocyanato)methane?
The InChIKey is IIYRBUWJXKXDQY-QYKNYGDISA-N. The full InChI is InChI=1S/C2H3NO2/c4-1-3-2-5/h4H,1H2/i4D.
What are the key properties of deuteriooxy(isocyanato)methane?
deuteriooxy(isocyanato)methane has a molecular weight of 74.06 g/mol, XLogP of -0.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for deuteriooxy(isocyanato)methane is sourced from PubChem (CID 162782214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).