4-(1-isocyanatoethenyl)oxane

C8H11NO2 — CID 117267135

IUPAC4-(1-isocyanatoethenyl)oxane
SMILESC=C(N=C=O)C1CCOCC1
InChIInChI=1S/C8H11NO2/c1-7(9-6-10)8-2-4-11-5-3-8/h8H,1-5H2
InChIKeyNFODWKNOMPLYFO-UHFFFAOYSA-N
MW153.18 g/mol
LogP1.26
Rot. Bonds2

About 4-(1-isocyanatoethenyl)oxane

4-(1-isocyanatoethenyl)oxane (PubChem CID 117267135) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is 4-(1-isocyanatoethenyl)oxane.

Molecular Properties

Compound Name4-(1-isocyanatoethenyl)oxane
PubChem CID117267135
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Name4-(1-isocyanatoethenyl)oxane
SMILESC=C(N=C=O)C1CCOCC1
InChIInChI=1S/C8H11NO2/c1-7(9-6-10)8-2-4-11-5-3-8/h8H,1-5H2
InChIKeyNFODWKNOMPLYFO-UHFFFAOYSA-N
XLogP1.26
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 51.26
H-Bond Donors ≤ 50
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 4-(1-isocyanatoethenyl)oxane?
The IUPAC name of 4-(1-isocyanatoethenyl)oxane (CID 117267135) is 4-(1-isocyanatoethenyl)oxane.
What is the SMILES notation for 4-(1-isocyanatoethenyl)oxane?
The canonical SMILES for 4-(1-isocyanatoethenyl)oxane is C=C(N=C=O)C1CCOCC1.
What is the InChIKey of 4-(1-isocyanatoethenyl)oxane?
The InChIKey is NFODWKNOMPLYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2/c1-7(9-6-10)8-2-4-11-5-3-8/h8H,1-5H2.
What are the key properties of 4-(1-isocyanatoethenyl)oxane?
4-(1-isocyanatoethenyl)oxane has a molecular weight of 153.18 g/mol, XLogP of 1.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-isocyanatoethenyl)oxane is sourced from PubChem (CID 117267135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).