1-ethoxy-1-isocyanatopropane

C6H11NO2 — CID 18003110

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

About 1-ethoxy-1-isocyanatopropane

1-ethoxy-1-isocyanatopropane (PubChem CID 18003110) has the molecular formula C6H11NO2 and a molecular weight of 129.16 g/mol. Its IUPAC name is 1-ethoxy-1-isocyanatopropane.

Molecular Properties

Compound Name1-ethoxy-1-isocyanatopropane
PubChem CID18003110
Molecular FormulaC6H11NO2
Molecular Weight129.16 g/mol
Exact Mass129.08
IUPAC Name1-ethoxy-1-isocyanatopropane
SMILESCCOC(CC)N=C=O
InChIInChI=1S/C6H11NO2/c1-3-6(7-5-8)9-4-2/h6H,3-4H2,1-2H3
InChIKeyLOQKREDGTGCNBF-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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Related Compounds

Ethane, 1-ethoxy-2-isocyanato-
CID 12017510
1-Ethoxy-3-isocyanatopropane
CID 15430779
1-Isocyanato-3-methoxypropane
CID 18941915
1-Ethoxy-1-isocyanatoethane
CID 12357591
1-(1-Isocyanatoethoxy)butane
CID 12357592
1-Isocyanato-1-(2-methoxyethoxy)ethane
CID 87814488
1-(2-Isocyanatoethoxy)butane
CID 57160711
1-(1-Isocyanatoethoxy)-2-methylpropane
CID 12357593
1-(3-Isocyanatopropoxy)butane
CID 17132555
1-(Isocyanatomethoxy)butane
CID 20394156
1-Isocyanato-1-methoxyethane
CID 21654557
1-Isocyanato-1-(1-isocyanatopropoxy)propane
CID 21702720

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-1-isocyanatopropane?
The IUPAC name of 1-ethoxy-1-isocyanatopropane (CID 18003110) is 1-ethoxy-1-isocyanatopropane.
What is the SMILES notation for 1-ethoxy-1-isocyanatopropane?
The canonical SMILES for 1-ethoxy-1-isocyanatopropane is CCOC(CC)N=C=O.
What is the InChIKey of 1-ethoxy-1-isocyanatopropane?
The InChIKey is LOQKREDGTGCNBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO2/c1-3-6(7-5-8)9-4-2/h6H,3-4H2,1-2H3.
What are the key properties of 1-ethoxy-1-isocyanatopropane?
1-ethoxy-1-isocyanatopropane 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-ethoxy-1-isocyanatopropane is sourced from PubChem (CID 18003110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).