1-(2-isocyanatoethoxy)propane

C6H11NO2 — CID 58617765

IUPAC1-(2-isocyanatoethoxy)propane
SMILESCCCOCCN=C=O
InChIInChI=1S/C6H11NO2/c1-2-4-9-5-3-7-6-8/h2-5H2,1H3
InChIKeyHPORYTZVVOPKID-UHFFFAOYSA-N
MW129.16 g/mol
LogP0.75
Rot. Bonds5

About 1-(2-isocyanatoethoxy)propane

1-(2-isocyanatoethoxy)propane (PubChem CID 58617765) has the molecular formula C6H11NO2 and a molecular weight of 129.16 g/mol. Its IUPAC name is 1-(2-isocyanatoethoxy)propane.

Molecular Properties

Compound Name1-(2-isocyanatoethoxy)propane
PubChem CID58617765
Molecular FormulaC6H11NO2
Molecular Weight129.16 g/mol
Exact Mass129.08
IUPAC Name1-(2-isocyanatoethoxy)propane
SMILESCCCOCCN=C=O
InChIInChI=1S/C6H11NO2/c1-2-4-9-5-3-7-6-8/h2-5H2,1H3
InChIKeyHPORYTZVVOPKID-UHFFFAOYSA-N
XLogP0.75
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.16
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2-isocyanatoethoxy)propane?
The IUPAC name of 1-(2-isocyanatoethoxy)propane (CID 58617765) is 1-(2-isocyanatoethoxy)propane.
What is the SMILES notation for 1-(2-isocyanatoethoxy)propane?
The canonical SMILES for 1-(2-isocyanatoethoxy)propane is CCCOCCN=C=O.
What is the InChIKey of 1-(2-isocyanatoethoxy)propane?
The InChIKey is HPORYTZVVOPKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO2/c1-2-4-9-5-3-7-6-8/h2-5H2,1H3.
What are the key properties of 1-(2-isocyanatoethoxy)propane?
1-(2-isocyanatoethoxy)propane has a molecular weight of 129.16 g/mol, XLogP of 0.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-isocyanatoethoxy)propane is sourced from PubChem (CID 58617765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).