6-fluoro-7-(1-isocyanatocyclopropyl)-1-benzofuran

C12H8FNO2 — CID 117308906

IUPAC6-fluoro-7-(1-isocyanatocyclopropyl)-1-benzofuran
SMILESO=C=NC1(c2c(F)ccc3ccoc23)CC1
InChIInChI=1S/C12H8FNO2/c13-9-2-1-8-3-6-16-11(8)10(9)12(4-5-12)14-7-15/h1-3,6H,4-5H2
InChIKeyKLEZPDPXHADDOJ-UHFFFAOYSA-N
MW217.20 g/mol
LogP2.90
Rot. Bonds2

About 6-fluoro-7-(1-isocyanatocyclopropyl)-1-benzofuran

6-fluoro-7-(1-isocyanatocyclopropyl)-1-benzofuran (PubChem CID 117308906) has the molecular formula C12H8FNO2 and a molecular weight of 217.20 g/mol. Its IUPAC name is 6-fluoro-7-(1-isocyanatocyclopropyl)-1-benzofuran.

Molecular Properties

Compound Name6-fluoro-7-(1-isocyanatocyclopropyl)-1-benzofuran
PubChem CID117308906
Molecular FormulaC12H8FNO2
Molecular Weight217.20 g/mol
Exact Mass217.05
IUPAC Name6-fluoro-7-(1-isocyanatocyclopropyl)-1-benzofuran
SMILESO=C=NC1(c2c(F)ccc3ccoc23)CC1
InChIInChI=1S/C12H8FNO2/c13-9-2-1-8-3-6-16-11(8)10(9)12(4-5-12)14-7-15/h1-3,6H,4-5H2
InChIKeyKLEZPDPXHADDOJ-UHFFFAOYSA-N
XLogP2.90
TPSA42.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.20
LogP ≤ 52.90
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 6-fluoro-7-(1-isocyanatocyclopropyl)-1-benzofuran?
The IUPAC name of 6-fluoro-7-(1-isocyanatocyclopropyl)-1-benzofuran (CID 117308906) is 6-fluoro-7-(1-isocyanatocyclopropyl)-1-benzofuran.
What is the SMILES notation for 6-fluoro-7-(1-isocyanatocyclopropyl)-1-benzofuran?
The canonical SMILES for 6-fluoro-7-(1-isocyanatocyclopropyl)-1-benzofuran is O=C=NC1(c2c(F)ccc3ccoc23)CC1.
What is the InChIKey of 6-fluoro-7-(1-isocyanatocyclopropyl)-1-benzofuran?
The InChIKey is KLEZPDPXHADDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8FNO2/c13-9-2-1-8-3-6-16-11(8)10(9)12(4-5-12)14-7-15/h1-3,6H,4-5H2.
What are the key properties of 6-fluoro-7-(1-isocyanatocyclopropyl)-1-benzofuran?
6-fluoro-7-(1-isocyanatocyclopropyl)-1-benzofuran has a molecular weight of 217.20 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-7-(1-isocyanatocyclopropyl)-1-benzofuran is sourced from PubChem (CID 117308906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).