1-(isocyanatomethoxy)-2-methoxyethane

C5H9NO3 — CID 21361853

IUPAC1-(isocyanatomethoxy)-2-methoxyethane
SMILESCOCCOCN=C=O
InChIInChI=1S/C5H9NO3/c1-8-2-3-9-5-6-4-7/h2-3,5H2,1H3
InChIKeyDFXGAUXNNKGYAQ-UHFFFAOYSA-N
MW131.13 g/mol
LogP-0.06
Rot. Bonds5

About 1-(isocyanatomethoxy)-2-methoxyethane

1-(isocyanatomethoxy)-2-methoxyethane (PubChem CID 21361853) has the molecular formula C5H9NO3 and a molecular weight of 131.13 g/mol. Its IUPAC name is 1-(isocyanatomethoxy)-2-methoxyethane.

Molecular Properties

Compound Name1-(isocyanatomethoxy)-2-methoxyethane
PubChem CID21361853
Molecular FormulaC5H9NO3
Molecular Weight131.13 g/mol
Exact Mass131.06
IUPAC Name1-(isocyanatomethoxy)-2-methoxyethane
SMILESCOCCOCN=C=O
InChIInChI=1S/C5H9NO3/c1-8-2-3-9-5-6-4-7/h2-3,5H2,1H3
InChIKeyDFXGAUXNNKGYAQ-UHFFFAOYSA-N
XLogP-0.06
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.13
LogP ≤ 5-0.06
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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Frequently Asked Questions

What is the IUPAC name of 1-(isocyanatomethoxy)-2-methoxyethane?
The IUPAC name of 1-(isocyanatomethoxy)-2-methoxyethane (CID 21361853) is 1-(isocyanatomethoxy)-2-methoxyethane.
What is the SMILES notation for 1-(isocyanatomethoxy)-2-methoxyethane?
The canonical SMILES for 1-(isocyanatomethoxy)-2-methoxyethane is COCCOCN=C=O.
What is the InChIKey of 1-(isocyanatomethoxy)-2-methoxyethane?
The InChIKey is DFXGAUXNNKGYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO3/c1-8-2-3-9-5-6-4-7/h2-3,5H2,1H3.
What are the key properties of 1-(isocyanatomethoxy)-2-methoxyethane?
1-(isocyanatomethoxy)-2-methoxyethane has a molecular weight of 131.13 g/mol, XLogP of -0.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(isocyanatomethoxy)-2-methoxyethane is sourced from PubChem (CID 21361853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).