2-isocyanatofuran

C5H3NO2 — CID 11286446

IUPAC2-isocyanatofuran
SMILESO=C=Nc1ccco1
InChIInChI=1S/C5H3NO2/c7-4-6-5-2-1-3-8-5/h1-3H
InChIKeyWGJPTPNEGGRIRA-UHFFFAOYSA-N
MW109.08 g/mol
LogP1.25
Rot. Bonds1

About 2-isocyanatofuran

2-isocyanatofuran (PubChem CID 11286446) has the molecular formula C5H3NO2 and a molecular weight of 109.08 g/mol. Its IUPAC name is 2-isocyanatofuran.

Molecular Properties

Compound Name2-isocyanatofuran
PubChem CID11286446
Molecular FormulaC5H3NO2
Molecular Weight109.08 g/mol
Exact Mass109.02
IUPAC Name2-isocyanatofuran
SMILESO=C=Nc1ccco1
InChIInChI=1S/C5H3NO2/c7-4-6-5-2-1-3-8-5/h1-3H
InChIKeyWGJPTPNEGGRIRA-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 2-isocyanatofuran?
The IUPAC name of 2-isocyanatofuran (CID 11286446) is 2-isocyanatofuran.
What is the SMILES notation for 2-isocyanatofuran?
The canonical SMILES for 2-isocyanatofuran is O=C=Nc1ccco1.
What is the InChIKey of 2-isocyanatofuran?
The InChIKey is WGJPTPNEGGRIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3NO2/c7-4-6-5-2-1-3-8-5/h1-3H.
What are the key properties of 2-isocyanatofuran?
2-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 2-isocyanatofuran is sourced from PubChem (CID 11286446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).