6-isocyanato-2,3-dihydro-1-benzofuran

C9H7NO2 — CID 83914245

IUPAC6-isocyanato-2,3-dihydro-1-benzofuran
SMILESO=C=Nc1ccc2c(c1)OCC2
InChIInChI=1S/C9H7NO2/c11-6-10-8-2-1-7-3-4-12-9(7)5-8/h1-2,5H,3-4H2
InChIKeyVKWMKHXBPDWQBP-UHFFFAOYSA-N
MW161.16 g/mol
LogP1.59
Rot. Bonds1

About 6-isocyanato-2,3-dihydro-1-benzofuran

6-isocyanato-2,3-dihydro-1-benzofuran (PubChem CID 83914245) has the molecular formula C9H7NO2 and a molecular weight of 161.16 g/mol. Its IUPAC name is 6-isocyanato-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name6-isocyanato-2,3-dihydro-1-benzofuran
PubChem CID83914245
Molecular FormulaC9H7NO2
Molecular Weight161.16 g/mol
Exact Mass161.05
IUPAC Name6-isocyanato-2,3-dihydro-1-benzofuran
SMILESO=C=Nc1ccc2c(c1)OCC2
InChIInChI=1S/C9H7NO2/c11-6-10-8-2-1-7-3-4-12-9(7)5-8/h1-2,5H,3-4H2
InChIKeyVKWMKHXBPDWQBP-UHFFFAOYSA-N
XLogP1.59
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 51.59
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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Related Compounds

6-nitroso-2,3-dihydro-1-benzofuran
CID 143738609
7-isocyanato-3,4-dihydro-2H-1,5-benzodioxepine
CID 2776391
6-(2-isocyanatopropan-2-yl)-2,3-dihydro-1-benzofuran
CID 105455223
2-isocyanato-9H-fluorene
CID 4118622
2-(2,3-dihydro-1-benzofuran-5-yl)guanidine
CID 82648102
2,3-dihydro-1-benzofuran-6-yl-methyl-methylimino-oxo-λ6-sulfane
CID 164866947
acetic acid;6-methyl-2,3-dihydro-1-benzofuran
CID 156753873
6-ethyl-2,3-dihydro-1-benzofuran
CID 59981216
2,3-dihydro-1-benzofuran-6-yl(pentafluoro)-λ6-sulfane
CID 164867478
7-(4-isocyanatophenoxy)-2,2-dimethyl-3,4-dihydrochromene
CID 14152466
6-fluoro-5-(isocyanatomethyl)-2,3-dihydro-1-benzofuran
CID 117283360
(E)-4-(2,3-dihydro-1-benzofuran-6-yl)-4-oxobut-2-enal
CID 171527809

Frequently Asked Questions

What is the IUPAC name of 6-isocyanato-2,3-dihydro-1-benzofuran?
The IUPAC name of 6-isocyanato-2,3-dihydro-1-benzofuran (CID 83914245) is 6-isocyanato-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 6-isocyanato-2,3-dihydro-1-benzofuran?
The canonical SMILES for 6-isocyanato-2,3-dihydro-1-benzofuran is O=C=Nc1ccc2c(c1)OCC2.
What is the InChIKey of 6-isocyanato-2,3-dihydro-1-benzofuran?
The InChIKey is VKWMKHXBPDWQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO2/c11-6-10-8-2-1-7-3-4-12-9(7)5-8/h1-2,5H,3-4H2.
What are the key properties of 6-isocyanato-2,3-dihydro-1-benzofuran?
6-isocyanato-2,3-dihydro-1-benzofuran has a molecular weight of 161.16 g/mol, XLogP of 1.59, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-isocyanato-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 83914245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).