5-bromo-2-isocyanato-1-benzofuran

C9H4BrNO2 — CID 83824561

IUPAC5-bromo-2-isocyanato-1-benzofuran
SMILESO=C=Nc1cc2cc(Br)ccc2o1
InChIInChI=1S/C9H4BrNO2/c10-7-1-2-8-6(3-7)4-9(13-8)11-5-12/h1-4H
InChIKeyKALGXVJRSSQDHL-UHFFFAOYSA-N
MW238.04 g/mol
LogP3.16
Rot. Bonds1

About 5-bromo-2-isocyanato-1-benzofuran

5-bromo-2-isocyanato-1-benzofuran (PubChem CID 83824561) has the molecular formula C9H4BrNO2 and a molecular weight of 238.04 g/mol. Its IUPAC name is 5-bromo-2-isocyanato-1-benzofuran.

Molecular Properties

Compound Name5-bromo-2-isocyanato-1-benzofuran
PubChem CID83824561
Molecular FormulaC9H4BrNO2
Molecular Weight238.04 g/mol
Exact Mass236.94
IUPAC Name5-bromo-2-isocyanato-1-benzofuran
SMILESO=C=Nc1cc2cc(Br)ccc2o1
InChIInChI=1S/C9H4BrNO2/c10-7-1-2-8-6(3-7)4-9(13-8)11-5-12/h1-4H
InChIKeyKALGXVJRSSQDHL-UHFFFAOYSA-N
XLogP3.16
TPSA42.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.04
LogP ≤ 53.16
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 5-bromo-2-isocyanato-1-benzofuran?
The IUPAC name of 5-bromo-2-isocyanato-1-benzofuran (CID 83824561) is 5-bromo-2-isocyanato-1-benzofuran.
What is the SMILES notation for 5-bromo-2-isocyanato-1-benzofuran?
The canonical SMILES for 5-bromo-2-isocyanato-1-benzofuran is O=C=Nc1cc2cc(Br)ccc2o1.
What is the InChIKey of 5-bromo-2-isocyanato-1-benzofuran?
The InChIKey is KALGXVJRSSQDHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4BrNO2/c10-7-1-2-8-6(3-7)4-9(13-8)11-5-12/h1-4H.
What are the key properties of 5-bromo-2-isocyanato-1-benzofuran?
5-bromo-2-isocyanato-1-benzofuran has a molecular weight of 238.04 g/mol, XLogP of 3.16, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-isocyanato-1-benzofuran is sourced from PubChem (CID 83824561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).