4-isocyanatooxane

C6H9NO2 — CID 51711953

IUPAC4-isocyanatooxane
SMILESO=C=NC1CCOCC1
InChIInChI=1S/C6H9NO2/c8-5-7-6-1-3-9-4-2-6/h6H,1-4H2
InChIKeyAAWBYOPQSPDPCN-UHFFFAOYSA-N
MW127.14 g/mol
LogP0.50
Rot. Bonds1

About 4-isocyanatooxane

4-isocyanatooxane (PubChem CID 51711953) has the molecular formula C6H9NO2 and a molecular weight of 127.14 g/mol. Its IUPAC name is 4-isocyanatooxane.

Molecular Properties

Compound Name4-isocyanatooxane
PubChem CID51711953
Molecular FormulaC6H9NO2
Molecular Weight127.14 g/mol
Exact Mass127.06
IUPAC Name4-isocyanatooxane
SMILESO=C=NC1CCOCC1
InChIInChI=1S/C6H9NO2/c8-5-7-6-1-3-9-4-2-6/h6H,1-4H2
InChIKeyAAWBYOPQSPDPCN-UHFFFAOYSA-N
XLogP0.50
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.14
LogP ≤ 50.50
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-isocyanatooxane?
The IUPAC name of 4-isocyanatooxane (CID 51711953) is 4-isocyanatooxane.
What is the SMILES notation for 4-isocyanatooxane?
The canonical SMILES for 4-isocyanatooxane is O=C=NC1CCOCC1.
What is the InChIKey of 4-isocyanatooxane?
The InChIKey is AAWBYOPQSPDPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO2/c8-5-7-6-1-3-9-4-2-6/h6H,1-4H2.
What are the key properties of 4-isocyanatooxane?
4-isocyanatooxane has a molecular weight of 127.14 g/mol, XLogP of 0.50, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyanatooxane is sourced from PubChem (CID 51711953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).