isocyanatomethanol

C2H3NO2 — CID 22134319

IUPACisocyanatomethanol
SMILESO=C=NCO
InChIInChI=1S/C2H3NO2/c4-1-3-2-5/h4H,1H2
InChIKeyIIYRBUWJXKXDQY-UHFFFAOYSA-N
MW73.05 g/mol
LogP-0.73
Rot. Bonds1

About isocyanatomethanol

isocyanatomethanol (PubChem CID 22134319) has the molecular formula C2H3NO2 and a molecular weight of 73.05 g/mol. Its IUPAC name is isocyanatomethanol.

Molecular Properties

Compound Nameisocyanatomethanol
PubChem CID22134319
Molecular FormulaC2H3NO2
Molecular Weight73.05 g/mol
Exact Mass73.02
IUPAC Nameisocyanatomethanol
SMILESO=C=NCO
InChIInChI=1S/C2H3NO2/c4-1-3-2-5/h4H,1H2
InChIKeyIIYRBUWJXKXDQY-UHFFFAOYSA-N
XLogP-0.73
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50073.05
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 isocyanatomethanol?
The IUPAC name of isocyanatomethanol (CID 22134319) is isocyanatomethanol.
What is the SMILES notation for isocyanatomethanol?
The canonical SMILES for isocyanatomethanol is O=C=NCO.
What is the InChIKey of isocyanatomethanol?
The InChIKey is IIYRBUWJXKXDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H3NO2/c4-1-3-2-5/h4H,1H2.
What are the key properties of isocyanatomethanol?
isocyanatomethanol has a molecular weight of 73.05 g/mol, XLogP of -0.73, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanatomethanol is sourced from PubChem (CID 22134319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).