7-isocyanato-2,2,4,6-tetramethyl-3H-1-benzofuran

C13H15NO2 — CID 18985095

IUPAC7-isocyanato-2,2,4,6-tetramethyl-3H-1-benzofuran
SMILESCc1cc(C)c(N=C=O)c2c1CC(C)(C)O2
InChIInChI=1S/C13H15NO2/c1-8-5-9(2)11(14-7-15)12-10(8)6-13(3,4)16-12/h5H,6H2,1-4H3
InChIKeyXSJATTOJQJKSAD-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.98
Rot. Bonds1

About 7-isocyanato-2,2,4,6-tetramethyl-3H-1-benzofuran

7-isocyanato-2,2,4,6-tetramethyl-3H-1-benzofuran (PubChem CID 18985095) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 7-isocyanato-2,2,4,6-tetramethyl-3H-1-benzofuran.

Molecular Properties

Compound Name7-isocyanato-2,2,4,6-tetramethyl-3H-1-benzofuran
PubChem CID18985095
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name7-isocyanato-2,2,4,6-tetramethyl-3H-1-benzofuran
SMILESCc1cc(C)c(N=C=O)c2c1CC(C)(C)O2
InChIInChI=1S/C13H15NO2/c1-8-5-9(2)11(14-7-15)12-10(8)6-13(3,4)16-12/h5H,6H2,1-4H3
InChIKeyXSJATTOJQJKSAD-UHFFFAOYSA-N
XLogP2.98
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.98
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 7-isocyanato-2,2,4,6-tetramethyl-3H-1-benzofuran?
The IUPAC name of 7-isocyanato-2,2,4,6-tetramethyl-3H-1-benzofuran (CID 18985095) is 7-isocyanato-2,2,4,6-tetramethyl-3H-1-benzofuran.
What is the SMILES notation for 7-isocyanato-2,2,4,6-tetramethyl-3H-1-benzofuran?
The canonical SMILES for 7-isocyanato-2,2,4,6-tetramethyl-3H-1-benzofuran is Cc1cc(C)c(N=C=O)c2c1CC(C)(C)O2.
What is the InChIKey of 7-isocyanato-2,2,4,6-tetramethyl-3H-1-benzofuran?
The InChIKey is XSJATTOJQJKSAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-8-5-9(2)11(14-7-15)12-10(8)6-13(3,4)16-12/h5H,6H2,1-4H3.
What are the key properties of 7-isocyanato-2,2,4,6-tetramethyl-3H-1-benzofuran?
7-isocyanato-2,2,4,6-tetramethyl-3H-1-benzofuran has a molecular weight of 217.27 g/mol, XLogP of 2.98, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-isocyanato-2,2,4,6-tetramethyl-3H-1-benzofuran is sourced from PubChem (CID 18985095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).