1-isocyanato-3-(2-methoxyethoxy)propane

C7H13NO3 — CID 59916873

IUPAC1-isocyanato-3-(2-methoxyethoxy)propane
SMILESCOCCOCCCN=C=O
InChIInChI=1S/C7H13NO3/c1-10-5-6-11-4-2-3-8-7-9/h2-6H2,1H3
InChIKeyJVPQVVOZEPBUAC-UHFFFAOYSA-N
MW159.19 g/mol
LogP0.38
Rot. Bonds7

About 1-isocyanato-3-(2-methoxyethoxy)propane

1-isocyanato-3-(2-methoxyethoxy)propane (PubChem CID 59916873) has the molecular formula C7H13NO3 and a molecular weight of 159.19 g/mol. Its IUPAC name is 1-isocyanato-3-(2-methoxyethoxy)propane.

Molecular Properties

Compound Name1-isocyanato-3-(2-methoxyethoxy)propane
PubChem CID59916873
Molecular FormulaC7H13NO3
Molecular Weight159.19 g/mol
Exact Mass159.09
IUPAC Name1-isocyanato-3-(2-methoxyethoxy)propane
SMILESCOCCOCCCN=C=O
InChIInChI=1S/C7H13NO3/c1-10-5-6-11-4-2-3-8-7-9/h2-6H2,1H3
InChIKeyJVPQVVOZEPBUAC-UHFFFAOYSA-N
XLogP0.38
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 50.38
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-isocyanato-3-(2-methoxyethoxy)propane?
The IUPAC name of 1-isocyanato-3-(2-methoxyethoxy)propane (CID 59916873) is 1-isocyanato-3-(2-methoxyethoxy)propane.
What is the SMILES notation for 1-isocyanato-3-(2-methoxyethoxy)propane?
The canonical SMILES for 1-isocyanato-3-(2-methoxyethoxy)propane is COCCOCCCN=C=O.
What is the InChIKey of 1-isocyanato-3-(2-methoxyethoxy)propane?
The InChIKey is JVPQVVOZEPBUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3/c1-10-5-6-11-4-2-3-8-7-9/h2-6H2,1H3.
What are the key properties of 1-isocyanato-3-(2-methoxyethoxy)propane?
1-isocyanato-3-(2-methoxyethoxy)propane has a molecular weight of 159.19 g/mol, XLogP of 0.38, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-3-(2-methoxyethoxy)propane is sourced from PubChem (CID 59916873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).