3-isocyanatoazetidine

C4H6N2O — CID 141192996

IUPAC3-isocyanatoazetidine
SMILESO=C=NC1CNC1
InChIInChI=1S/C4H6N2O/c7-3-6-4-1-5-2-4/h4-5H,1-2H2
InChIKeyWAJQVVPSMLJOOT-UHFFFAOYSA-N
MW98.11 g/mol
LogP-0.71
Rot. Bonds1

About 3-isocyanatoazetidine

3-isocyanatoazetidine (PubChem CID 141192996) has the molecular formula C4H6N2O and a molecular weight of 98.11 g/mol. Its IUPAC name is 3-isocyanatoazetidine.

Molecular Properties

Compound Name3-isocyanatoazetidine
PubChem CID141192996
Molecular FormulaC4H6N2O
Molecular Weight98.11 g/mol
Exact Mass98.05
IUPAC Name3-isocyanatoazetidine
SMILESO=C=NC1CNC1
InChIInChI=1S/C4H6N2O/c7-3-6-4-1-5-2-4/h4-5H,1-2H2
InChIKeyWAJQVVPSMLJOOT-UHFFFAOYSA-N
XLogP-0.71
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50098.11
LogP ≤ 5-0.71
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 3-isocyanatoazetidine?
The IUPAC name of 3-isocyanatoazetidine (CID 141192996) is 3-isocyanatoazetidine.
What is the SMILES notation for 3-isocyanatoazetidine?
The canonical SMILES for 3-isocyanatoazetidine is O=C=NC1CNC1.
What is the InChIKey of 3-isocyanatoazetidine?
The InChIKey is WAJQVVPSMLJOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N2O/c7-3-6-4-1-5-2-4/h4-5H,1-2H2.
What are the key properties of 3-isocyanatoazetidine?
3-isocyanatoazetidine has a molecular weight of 98.11 g/mol, XLogP of -0.71, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyanatoazetidine is sourced from PubChem (CID 141192996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).