1-isocyanato-2-methoxybutane

C6H11NO2 — CID 105427425

IUPAC1-isocyanato-2-methoxybutane
SMILESCCC(CN=C=O)OC
InChIInChI=1S/C6H11NO2/c1-3-6(9-2)4-7-5-8/h6H,3-4H2,1-2H3
InChIKeyFYVFEVZBFFPBNZ-UHFFFAOYSA-N
MW129.16 g/mol
LogP0.75
Rot. Bonds4

About 1-isocyanato-2-methoxybutane

1-isocyanato-2-methoxybutane (PubChem CID 105427425) has the molecular formula C6H11NO2 and a molecular weight of 129.16 g/mol. Its IUPAC name is 1-isocyanato-2-methoxybutane.

Molecular Properties

Compound Name1-isocyanato-2-methoxybutane
PubChem CID105427425
Molecular FormulaC6H11NO2
Molecular Weight129.16 g/mol
Exact Mass129.08
IUPAC Name1-isocyanato-2-methoxybutane
SMILESCCC(CN=C=O)OC
InChIInChI=1S/C6H11NO2/c1-3-6(9-2)4-7-5-8/h6H,3-4H2,1-2H3
InChIKeyFYVFEVZBFFPBNZ-UHFFFAOYSA-N
XLogP0.75
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.16
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-methoxybutane?
The IUPAC name of 1-isocyanato-2-methoxybutane (CID 105427425) is 1-isocyanato-2-methoxybutane.
What is the SMILES notation for 1-isocyanato-2-methoxybutane?
The canonical SMILES for 1-isocyanato-2-methoxybutane is CCC(CN=C=O)OC.
What is the InChIKey of 1-isocyanato-2-methoxybutane?
The InChIKey is FYVFEVZBFFPBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO2/c1-3-6(9-2)4-7-5-8/h6H,3-4H2,1-2H3.
What are the key properties of 1-isocyanato-2-methoxybutane?
1-isocyanato-2-methoxybutane has a molecular weight of 129.16 g/mol, XLogP of 0.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-2-methoxybutane is sourced from PubChem (CID 105427425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).