2-(azidomethyl)-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione

C13H9N3O3 — CID 129075244

IUPAC2-(azidomethyl)-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione
SMILES[N-]=[N+]=NCC1CC2=C(O1)c1ccccc1C(=O)C2=O
InChIInChI=1S/C13H9N3O3/c14-16-15-6-7-5-10-12(18)11(17)8-3-1-2-4-9(8)13(10)19-7/h1-4,7H,5-6H2
InChIKeyRWRRUAODLXTKEG-UHFFFAOYSA-N
MW255.23 g/mol
LogP2.26
Rot. Bonds2

About 2-(azidomethyl)-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione

2-(azidomethyl)-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione (PubChem CID 129075244) has the molecular formula C13H9N3O3 and a molecular weight of 255.23 g/mol. Its IUPAC name is 2-(azidomethyl)-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione.

Molecular Properties

Compound Name2-(azidomethyl)-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione
PubChem CID129075244
Molecular FormulaC13H9N3O3
Molecular Weight255.23 g/mol
Exact Mass255.06
IUPAC Name2-(azidomethyl)-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione
SMILES[N-]=[N+]=NCC1CC2=C(O1)c1ccccc1C(=O)C2=O
InChIInChI=1S/C13H9N3O3/c14-16-15-6-7-5-10-12(18)11(17)8-3-1-2-4-9(8)13(10)19-7/h1-4,7H,5-6H2
InChIKeyRWRRUAODLXTKEG-UHFFFAOYSA-N
XLogP2.26
TPSA92.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(azidomethyl)-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione?
The IUPAC name of 2-(azidomethyl)-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione (CID 129075244) is 2-(azidomethyl)-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione.
What is the SMILES notation for 2-(azidomethyl)-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione?
The canonical SMILES for 2-(azidomethyl)-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione is [N-]=[N+]=NCC1CC2=C(O1)c1ccccc1C(=O)C2=O.
What is the InChIKey of 2-(azidomethyl)-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione?
The InChIKey is RWRRUAODLXTKEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O3/c14-16-15-6-7-5-10-12(18)11(17)8-3-1-2-4-9(8)13(10)19-7/h1-4,7H,5-6H2.
What are the key properties of 2-(azidomethyl)-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione?
2-(azidomethyl)-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione has a molecular weight of 255.23 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azidomethyl)-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione is sourced from PubChem (CID 129075244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).