3-(1-isocyanatocyclopropyl)-1-benzofuran

C12H9NO2 — CID 84775191

IUPAC3-(1-isocyanatocyclopropyl)-1-benzofuran
SMILESO=C=NC1(c2coc3ccccc23)CC1
InChIInChI=1S/C12H9NO2/c14-8-13-12(5-6-12)10-7-15-11-4-2-1-3-9(10)11/h1-4,7H,5-6H2
InChIKeyKDTCRRHCHDOSQU-UHFFFAOYSA-N
MW199.21 g/mol
LogP2.76
Rot. Bonds2

About 3-(1-isocyanatocyclopropyl)-1-benzofuran

3-(1-isocyanatocyclopropyl)-1-benzofuran (PubChem CID 84775191) has the molecular formula C12H9NO2 and a molecular weight of 199.21 g/mol. Its IUPAC name is 3-(1-isocyanatocyclopropyl)-1-benzofuran.

Molecular Properties

Compound Name3-(1-isocyanatocyclopropyl)-1-benzofuran
PubChem CID84775191
Molecular FormulaC12H9NO2
Molecular Weight199.21 g/mol
Exact Mass199.06
IUPAC Name3-(1-isocyanatocyclopropyl)-1-benzofuran
SMILESO=C=NC1(c2coc3ccccc23)CC1
InChIInChI=1S/C12H9NO2/c14-8-13-12(5-6-12)10-7-15-11-4-2-1-3-9(10)11/h1-4,7H,5-6H2
InChIKeyKDTCRRHCHDOSQU-UHFFFAOYSA-N
XLogP2.76
TPSA42.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 52.76
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 3-(1-isocyanatocyclopropyl)-1-benzofuran?
The IUPAC name of 3-(1-isocyanatocyclopropyl)-1-benzofuran (CID 84775191) is 3-(1-isocyanatocyclopropyl)-1-benzofuran.
What is the SMILES notation for 3-(1-isocyanatocyclopropyl)-1-benzofuran?
The canonical SMILES for 3-(1-isocyanatocyclopropyl)-1-benzofuran is O=C=NC1(c2coc3ccccc23)CC1.
What is the InChIKey of 3-(1-isocyanatocyclopropyl)-1-benzofuran?
The InChIKey is KDTCRRHCHDOSQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO2/c14-8-13-12(5-6-12)10-7-15-11-4-2-1-3-9(10)11/h1-4,7H,5-6H2.
What are the key properties of 3-(1-isocyanatocyclopropyl)-1-benzofuran?
3-(1-isocyanatocyclopropyl)-1-benzofuran has a molecular weight of 199.21 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-isocyanatocyclopropyl)-1-benzofuran is sourced from PubChem (CID 84775191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).