1-isocyanato-1-(2-methoxyethoxy)ethane

C6H11NO3 — CID 87814488

IUPAC1-isocyanato-1-(2-methoxyethoxy)ethane
SMILESCOCCOC(C)N=C=O
InChIInChI=1S/C6H11NO3/c1-6(7-5-8)10-4-3-9-2/h6H,3-4H2,1-2H3
InChIKeyBAYAEHPMWXWYKC-UHFFFAOYSA-N
MW145.16 g/mol
LogP0.33
Rot. Bonds5

About 1-isocyanato-1-(2-methoxyethoxy)ethane

1-isocyanato-1-(2-methoxyethoxy)ethane (PubChem CID 87814488) has the molecular formula C6H11NO3 and a molecular weight of 145.16 g/mol. Its IUPAC name is 1-isocyanato-1-(2-methoxyethoxy)ethane.

Molecular Properties

Compound Name1-isocyanato-1-(2-methoxyethoxy)ethane
PubChem CID87814488
Molecular FormulaC6H11NO3
Molecular Weight145.16 g/mol
Exact Mass145.07
IUPAC Name1-isocyanato-1-(2-methoxyethoxy)ethane
SMILESCOCCOC(C)N=C=O
InChIInChI=1S/C6H11NO3/c1-6(7-5-8)10-4-3-9-2/h6H,3-4H2,1-2H3
InChIKeyBAYAEHPMWXWYKC-UHFFFAOYSA-N
XLogP0.33
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.16
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

1-Isocyanato-2-(2-methoxyethoxy)ethane
CID 20254109
1-(Isocyanatomethoxy)-2-methoxyethane
CID 21361853
1-Ethoxy-1-isocyanatoethane
CID 12357591
1-(1-Isocyanatoethoxy)butane
CID 12357592
1-Isocyanato-1-[2-(1-isocyanatoethoxy)ethoxy]ethane
CID 12430246
1-[2-(Isocyanatomethoxy)ethoxy]-2-methoxyethane
CID 11355789
1-Ethoxy-1-isocyanatopropane
CID 18003110
1-Isocyanato-1-(1-isocyanatoethoxy)ethane
CID 21967053
1-Isocyanato-3-(2-methoxyethoxy)propane
CID 59916873
1-(2-Ethoxyethoxy)-2-isocyanatoethane
CID 87184944
1-(1-Isocyanatoethoxy)propane
CID 155128076
1-Isocyanato-1-propoxypropane
CID 166729316

Frequently Asked Questions

What is the IUPAC name of 1-isocyanato-1-(2-methoxyethoxy)ethane?
The IUPAC name of 1-isocyanato-1-(2-methoxyethoxy)ethane (CID 87814488) is 1-isocyanato-1-(2-methoxyethoxy)ethane.
What is the SMILES notation for 1-isocyanato-1-(2-methoxyethoxy)ethane?
The canonical SMILES for 1-isocyanato-1-(2-methoxyethoxy)ethane is COCCOC(C)N=C=O.
What is the InChIKey of 1-isocyanato-1-(2-methoxyethoxy)ethane?
The InChIKey is BAYAEHPMWXWYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO3/c1-6(7-5-8)10-4-3-9-2/h6H,3-4H2,1-2H3.
What are the key properties of 1-isocyanato-1-(2-methoxyethoxy)ethane?
1-isocyanato-1-(2-methoxyethoxy)ethane has a molecular weight of 145.16 g/mol, XLogP of 0.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-1-(2-methoxyethoxy)ethane is sourced from PubChem (CID 87814488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).