5-(azidomethyl)-1-benzofuran

C9H7N3O — CID 86003166

IUPAC5-(azidomethyl)-1-benzofuran
SMILES[N-]=[N+]=NCc1ccc2occc2c1
InChIInChI=1S/C9H7N3O/c10-12-11-6-7-1-2-9-8(5-7)3-4-13-9/h1-5H,6H2
InChIKeyUDEXNJONQHBIGK-UHFFFAOYSA-N
MW173.17 g/mol
LogP3.24
Rot. Bonds2

About 5-(azidomethyl)-1-benzofuran

5-(azidomethyl)-1-benzofuran (PubChem CID 86003166) has the molecular formula C9H7N3O and a molecular weight of 173.17 g/mol. Its IUPAC name is 5-(azidomethyl)-1-benzofuran.

Molecular Properties

Compound Name5-(azidomethyl)-1-benzofuran
PubChem CID86003166
Molecular FormulaC9H7N3O
Molecular Weight173.17 g/mol
Exact Mass173.06
IUPAC Name5-(azidomethyl)-1-benzofuran
SMILES[N-]=[N+]=NCc1ccc2occc2c1
InChIInChI=1S/C9H7N3O/c10-12-11-6-7-1-2-9-8(5-7)3-4-13-9/h1-5H,6H2
InChIKeyUDEXNJONQHBIGK-UHFFFAOYSA-N
XLogP3.24
TPSA61.90 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(azidomethyl)-1-benzofuran?
The IUPAC name of 5-(azidomethyl)-1-benzofuran (CID 86003166) is 5-(azidomethyl)-1-benzofuran.
What is the SMILES notation for 5-(azidomethyl)-1-benzofuran?
The canonical SMILES for 5-(azidomethyl)-1-benzofuran is [N-]=[N+]=NCc1ccc2occc2c1.
What is the InChIKey of 5-(azidomethyl)-1-benzofuran?
The InChIKey is UDEXNJONQHBIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O/c10-12-11-6-7-1-2-9-8(5-7)3-4-13-9/h1-5H,6H2.
What are the key properties of 5-(azidomethyl)-1-benzofuran?
5-(azidomethyl)-1-benzofuran has a molecular weight of 173.17 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azidomethyl)-1-benzofuran is sourced from PubChem (CID 86003166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).