8-(isocyanatomethyl)-4-methoxy-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran

C13H13NO4 — CID 117369779

IUPAC8-(isocyanatomethyl)-4-methoxy-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran
SMILESCOc1c2c(c(CN=C=O)c3c1OCC3)OCC2
InChIInChI=1S/C13H13NO4/c1-16-12-9-3-5-17-11(9)10(6-14-7-15)8-2-4-18-13(8)12/h2-6H2,1H3
InChIKeyQTQJUVONHJFKPJ-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.40
Rot. Bonds3

About 8-(isocyanatomethyl)-4-methoxy-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran

8-(isocyanatomethyl)-4-methoxy-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran (PubChem CID 117369779) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is 8-(isocyanatomethyl)-4-methoxy-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran.

Molecular Properties

Compound Name8-(isocyanatomethyl)-4-methoxy-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran
PubChem CID117369779
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name8-(isocyanatomethyl)-4-methoxy-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran
SMILESCOc1c2c(c(CN=C=O)c3c1OCC3)OCC2
InChIInChI=1S/C13H13NO4/c1-16-12-9-3-5-17-11(9)10(6-14-7-15)8-2-4-18-13(8)12/h2-6H2,1H3
InChIKeyQTQJUVONHJFKPJ-UHFFFAOYSA-N
XLogP1.40
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 8-(isocyanatomethyl)-4-methoxy-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran?
The IUPAC name of 8-(isocyanatomethyl)-4-methoxy-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran (CID 117369779) is 8-(isocyanatomethyl)-4-methoxy-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran.
What is the SMILES notation for 8-(isocyanatomethyl)-4-methoxy-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran?
The canonical SMILES for 8-(isocyanatomethyl)-4-methoxy-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran is COc1c2c(c(CN=C=O)c3c1OCC3)OCC2.
What is the InChIKey of 8-(isocyanatomethyl)-4-methoxy-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran?
The InChIKey is QTQJUVONHJFKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c1-16-12-9-3-5-17-11(9)10(6-14-7-15)8-2-4-18-13(8)12/h2-6H2,1H3.
What are the key properties of 8-(isocyanatomethyl)-4-methoxy-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran?
8-(isocyanatomethyl)-4-methoxy-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran has a molecular weight of 247.25 g/mol, XLogP of 1.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(isocyanatomethyl)-4-methoxy-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran is sourced from PubChem (CID 117369779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).