3-isocyanatofuran

C5H3NO2 — CID 11528335

IUPAC3-isocyanatofuran
SMILESO=C=Nc1ccoc1
InChIInChI=1S/C5H3NO2/c7-4-6-5-1-2-8-3-5/h1-3H
InChIKeyZICHEAWRQJUWKA-UHFFFAOYSA-N
MW109.08 g/mol
LogP1.25
Rot. Bonds1

About 3-isocyanatofuran

3-isocyanatofuran (PubChem CID 11528335) has the molecular formula C5H3NO2 and a molecular weight of 109.08 g/mol. Its IUPAC name is 3-isocyanatofuran.

Molecular Properties

Compound Name3-isocyanatofuran
PubChem CID11528335
Molecular FormulaC5H3NO2
Molecular Weight109.08 g/mol
Exact Mass109.02
IUPAC Name3-isocyanatofuran
SMILESO=C=Nc1ccoc1
InChIInChI=1S/C5H3NO2/c7-4-6-5-1-2-8-3-5/h1-3H
InChIKeyZICHEAWRQJUWKA-UHFFFAOYSA-N
XLogP1.25
TPSA42.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500109.08
LogP ≤ 51.25
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 3-isocyanatofuran?
The IUPAC name of 3-isocyanatofuran (CID 11528335) is 3-isocyanatofuran.
What is the SMILES notation for 3-isocyanatofuran?
The canonical SMILES for 3-isocyanatofuran is O=C=Nc1ccoc1.
What is the InChIKey of 3-isocyanatofuran?
The InChIKey is ZICHEAWRQJUWKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3NO2/c7-4-6-5-1-2-8-3-5/h1-3H.
What are the key properties of 3-isocyanatofuran?
3-isocyanatofuran has a molecular weight of 109.08 g/mol, XLogP of 1.25, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyanatofuran is sourced from PubChem (CID 11528335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).