isocyanic acid;methoxymethane

C4H8N2O3 — CID 87831958

IUPACisocyanic acid;methoxymethane
SMILESCOC.N=C=O.N=C=O
InChIInChI=1S/C2H6O.2CHNO/c1-3-2;2*2-1-3/h1-2H3;2*2H
InChIKeyVKMUUAYKPOQTNN-UHFFFAOYSA-N
MW132.12 g/mol
LogP0.06
Rot. Bonds

About isocyanic acid;methoxymethane

isocyanic acid;methoxymethane (PubChem CID 87831958) has the molecular formula C4H8N2O3 and a molecular weight of 132.12 g/mol. Its IUPAC name is isocyanic acid;methoxymethane.

Molecular Properties

Compound Nameisocyanic acid;methoxymethane
PubChem CID87831958
Molecular FormulaC4H8N2O3
Molecular Weight132.12 g/mol
Exact Mass132.05
IUPAC Nameisocyanic acid;methoxymethane
SMILESCOC.N=C=O.N=C=O
InChIInChI=1S/C2H6O.2CHNO/c1-3-2;2*2-1-3/h1-2H3;2*2H
InChIKeyVKMUUAYKPOQTNN-UHFFFAOYSA-N
XLogP0.06
TPSA91.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.12
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 isocyanic acid;methoxymethane?
The IUPAC name of isocyanic acid;methoxymethane (CID 87831958) is isocyanic acid;methoxymethane.
What is the SMILES notation for isocyanic acid;methoxymethane?
The canonical SMILES for isocyanic acid;methoxymethane is COC.N=C=O.N=C=O.
What is the InChIKey of isocyanic acid;methoxymethane?
The InChIKey is VKMUUAYKPOQTNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H6O.2CHNO/c1-3-2;2*2-1-3/h1-2H3;2*2H.
What are the key properties of isocyanic acid;methoxymethane?
isocyanic acid;methoxymethane has a molecular weight of 132.12 g/mol, XLogP of 0.06, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanic acid;methoxymethane is sourced from PubChem (CID 87831958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).