1-[2-(isocyanatomethoxy)ethoxy]-2-methoxyethane

C7H13NO4 — CID 11355789

IUPAC1-[2-(isocyanatomethoxy)ethoxy]-2-methoxyethane
SMILESCOCCOCCOCN=C=O
InChIInChI=1S/C7H13NO4/c1-10-2-3-11-4-5-12-7-8-6-9/h2-5,7H2,1H3
InChIKeyCLZXIQMBQJEQLK-UHFFFAOYSA-N
MW175.18 g/mol
LogP-0.04
Rot. Bonds8

About 1-[2-(isocyanatomethoxy)ethoxy]-2-methoxyethane

1-[2-(isocyanatomethoxy)ethoxy]-2-methoxyethane (PubChem CID 11355789) has the molecular formula C7H13NO4 and a molecular weight of 175.18 g/mol. Its IUPAC name is 1-[2-(isocyanatomethoxy)ethoxy]-2-methoxyethane.

Molecular Properties

Compound Name1-[2-(isocyanatomethoxy)ethoxy]-2-methoxyethane
PubChem CID11355789
Molecular FormulaC7H13NO4
Molecular Weight175.18 g/mol
Exact Mass175.08
IUPAC Name1-[2-(isocyanatomethoxy)ethoxy]-2-methoxyethane
SMILESCOCCOCCOCN=C=O
InChIInChI=1S/C7H13NO4/c1-10-2-3-11-4-5-12-7-8-6-9/h2-5,7H2,1H3
InChIKeyCLZXIQMBQJEQLK-UHFFFAOYSA-N
XLogP-0.04
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.18
LogP ≤ 5-0.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(isocyanatomethoxy)ethoxy]-2-methoxyethane?
The IUPAC name of 1-[2-(isocyanatomethoxy)ethoxy]-2-methoxyethane (CID 11355789) is 1-[2-(isocyanatomethoxy)ethoxy]-2-methoxyethane.
What is the SMILES notation for 1-[2-(isocyanatomethoxy)ethoxy]-2-methoxyethane?
The canonical SMILES for 1-[2-(isocyanatomethoxy)ethoxy]-2-methoxyethane is COCCOCCOCN=C=O.
What is the InChIKey of 1-[2-(isocyanatomethoxy)ethoxy]-2-methoxyethane?
The InChIKey is CLZXIQMBQJEQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4/c1-10-2-3-11-4-5-12-7-8-6-9/h2-5,7H2,1H3.
What are the key properties of 1-[2-(isocyanatomethoxy)ethoxy]-2-methoxyethane?
1-[2-(isocyanatomethoxy)ethoxy]-2-methoxyethane has a molecular weight of 175.18 g/mol, XLogP of -0.04, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(isocyanatomethoxy)ethoxy]-2-methoxyethane is sourced from PubChem (CID 11355789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).