2-(isocyanatomethyl)furan

C6H5NO2 — CID 4223811

IUPAC2-(isocyanatomethyl)furan
SMILESO=C=NCc1ccco1
InChIInChI=1S/C6H5NO2/c8-5-7-4-6-2-1-3-9-6/h1-3H,4H2
InChIKeyUIADMYLYGJYUSQ-UHFFFAOYSA-N
MW123.11 g/mol
LogP1.12
Rot. Bonds2

About 2-(isocyanatomethyl)furan

2-(isocyanatomethyl)furan (PubChem CID 4223811) has the molecular formula C6H5NO2 and a molecular weight of 123.11 g/mol. Its IUPAC name is 2-(isocyanatomethyl)furan.

Molecular Properties

Compound Name2-(isocyanatomethyl)furan
PubChem CID4223811
Molecular FormulaC6H5NO2
Molecular Weight123.11 g/mol
Exact Mass123.03
IUPAC Name2-(isocyanatomethyl)furan
SMILESO=C=NCc1ccco1
InChIInChI=1S/C6H5NO2/c8-5-7-4-6-2-1-3-9-6/h1-3H,4H2
InChIKeyUIADMYLYGJYUSQ-UHFFFAOYSA-N
XLogP1.12
TPSA42.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.11
LogP ≤ 51.12
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-(isocyanatomethyl)furan?
The IUPAC name of 2-(isocyanatomethyl)furan (CID 4223811) is 2-(isocyanatomethyl)furan.
What is the SMILES notation for 2-(isocyanatomethyl)furan?
The canonical SMILES for 2-(isocyanatomethyl)furan is O=C=NCc1ccco1.
What is the InChIKey of 2-(isocyanatomethyl)furan?
The InChIKey is UIADMYLYGJYUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO2/c8-5-7-4-6-2-1-3-9-6/h1-3H,4H2.
What are the key properties of 2-(isocyanatomethyl)furan?
2-(isocyanatomethyl)furan has a molecular weight of 123.11 g/mol, XLogP of 1.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(isocyanatomethyl)furan is sourced from PubChem (CID 4223811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).