1-isocyanato-2-methoxyethane

C4H7NO2 — CID 14405007

IUPAC1-isocyanato-2-methoxyethane
SMILESCOCCN=C=O
InChIInChI=1S/C4H7NO2/c1-7-3-2-5-4-6/h2-3H2,1H3
InChIKeyIVMHNKJWTRJTRU-UHFFFAOYSA-N
MW101.11 g/mol
LogP-0.03
Rot. Bonds3

About 1-isocyanato-2-methoxyethane

1-isocyanato-2-methoxyethane (PubChem CID 14405007) has the molecular formula C4H7NO2 and a molecular weight of 101.11 g/mol. Its IUPAC name is 1-isocyanato-2-methoxyethane.

Molecular Properties

Compound Name1-isocyanato-2-methoxyethane
PubChem CID14405007
Molecular FormulaC4H7NO2
Molecular Weight101.11 g/mol
Exact Mass101.05
IUPAC Name1-isocyanato-2-methoxyethane
SMILESCOCCN=C=O
InChIInChI=1S/C4H7NO2/c1-7-3-2-5-4-6/h2-3H2,1H3
InChIKeyIVMHNKJWTRJTRU-UHFFFAOYSA-N
XLogP-0.03
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500101.11
LogP ≤ 5-0.03
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-isocyanato-2-methoxyethane?
The IUPAC name of 1-isocyanato-2-methoxyethane (CID 14405007) is 1-isocyanato-2-methoxyethane.
What is the SMILES notation for 1-isocyanato-2-methoxyethane?
The canonical SMILES for 1-isocyanato-2-methoxyethane is COCCN=C=O.
What is the InChIKey of 1-isocyanato-2-methoxyethane?
The InChIKey is IVMHNKJWTRJTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NO2/c1-7-3-2-5-4-6/h2-3H2,1H3.
What are the key properties of 1-isocyanato-2-methoxyethane?
1-isocyanato-2-methoxyethane has a molecular weight of 101.11 g/mol, XLogP of -0.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-2-methoxyethane is sourced from PubChem (CID 14405007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).