1-(1-isocyanatoethoxy)propane

C6H11NO2 — CID 155128076

IUPAC1-(1-isocyanatoethoxy)propane
SMILESCCCOC(C)N=C=O
InChIInChI=1S/C6H11NO2/c1-3-4-9-6(2)7-5-8/h6H,3-4H2,1-2H3
InChIKeyXGKVDDZBOPCSOI-UHFFFAOYSA-N
MW129.16 g/mol
LogP1.09
Rot. Bonds4

About 1-(1-isocyanatoethoxy)propane

1-(1-isocyanatoethoxy)propane (PubChem CID 155128076) has the molecular formula C6H11NO2 and a molecular weight of 129.16 g/mol. Its IUPAC name is 1-(1-isocyanatoethoxy)propane.

Molecular Properties

Compound Name1-(1-isocyanatoethoxy)propane
PubChem CID155128076
Molecular FormulaC6H11NO2
Molecular Weight129.16 g/mol
Exact Mass129.08
IUPAC Name1-(1-isocyanatoethoxy)propane
SMILESCCCOC(C)N=C=O
InChIInChI=1S/C6H11NO2/c1-3-4-9-6(2)7-5-8/h6H,3-4H2,1-2H3
InChIKeyXGKVDDZBOPCSOI-UHFFFAOYSA-N
XLogP1.09
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.16
LogP ≤ 51.09
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 1-(1-isocyanatoethoxy)propane?
The IUPAC name of 1-(1-isocyanatoethoxy)propane (CID 155128076) is 1-(1-isocyanatoethoxy)propane.
What is the SMILES notation for 1-(1-isocyanatoethoxy)propane?
The canonical SMILES for 1-(1-isocyanatoethoxy)propane is CCCOC(C)N=C=O.
What is the InChIKey of 1-(1-isocyanatoethoxy)propane?
The InChIKey is XGKVDDZBOPCSOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO2/c1-3-4-9-6(2)7-5-8/h6H,3-4H2,1-2H3.
What are the key properties of 1-(1-isocyanatoethoxy)propane?
1-(1-isocyanatoethoxy)propane has a molecular weight of 129.16 g/mol, XLogP of 1.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-isocyanatoethoxy)propane is sourced from PubChem (CID 155128076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).