5-(3-azidoprop-1-enyl)-3H-2-benzofuran-1-one

C11H9N3O2 — CID 169461898

IUPAC5-(3-azidoprop-1-enyl)-3H-2-benzofuran-1-one
SMILES[N-]=[N+]=NCC=Cc1ccc2c(c1)COC2=O
InChIInChI=1S/C11H9N3O2/c12-14-13-5-1-2-8-3-4-10-9(6-8)7-16-11(10)15/h1-4,6H,5,7H2
InChIKeyRXFMZKDTCFUKQE-UHFFFAOYSA-N
MW215.21 g/mol
LogP2.68
Rot. Bonds3

About 5-(3-azidoprop-1-enyl)-3H-2-benzofuran-1-one

5-(3-azidoprop-1-enyl)-3H-2-benzofuran-1-one (PubChem CID 169461898) has the molecular formula C11H9N3O2 and a molecular weight of 215.21 g/mol. Its IUPAC name is 5-(3-azidoprop-1-enyl)-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-(3-azidoprop-1-enyl)-3H-2-benzofuran-1-one
PubChem CID169461898
Molecular FormulaC11H9N3O2
Molecular Weight215.21 g/mol
Exact Mass215.07
IUPAC Name5-(3-azidoprop-1-enyl)-3H-2-benzofuran-1-one
SMILES[N-]=[N+]=NCC=Cc1ccc2c(c1)COC2=O
InChIInChI=1S/C11H9N3O2/c12-14-13-5-1-2-8-3-4-10-9(6-8)7-16-11(10)15/h1-4,6H,5,7H2
InChIKeyRXFMZKDTCFUKQE-UHFFFAOYSA-N
XLogP2.68
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.21
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

5-(3-azidoprop-1-enyl)-2,3-dihydroinden-1-one
CID 169461900
5-(4-sulfanylbut-1-enyl)-3H-2-benzofuran-1-one
CID 170478489
5-(3-azidoprop-1-enyl)isoindole-1,3-dione
CID 169462453
5-(3,3,3-trifluoroprop-1-enyl)-3H-2-benzofuran-1-one
CID 170167645
1-[3-(3-azidoprop-1-enyl)phenyl]pyrrolidine
CID 169462444
4-(3-azidoprop-1-enyl)benzene-1,2-diamine
CID 169461436
4-(3-azidoprop-1-enyl)-1,2-dimethylbenzene
CID 150434648
6-(3-hydroxyprop-1-enyl)-3H-2-benzofuran-1-one
CID 169453460
4-[3-(3-azidoprop-1-enyl)phenyl]morpholine
CID 169462503
5-[(E)-2-piperidin-4-ylethenyl]-3H-2-benzofuran-1-one
CID 86730534
5-(3-azidoprop-1-enyl)-1-benzofuran
CID 169461862
1-(3-azidoprop-1-enyl)-4-chlorobenzene
CID 141280694

Frequently Asked Questions

What is the IUPAC name of 5-(3-azidoprop-1-enyl)-3H-2-benzofuran-1-one?
The IUPAC name of 5-(3-azidoprop-1-enyl)-3H-2-benzofuran-1-one (CID 169461898) is 5-(3-azidoprop-1-enyl)-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-(3-azidoprop-1-enyl)-3H-2-benzofuran-1-one?
The canonical SMILES for 5-(3-azidoprop-1-enyl)-3H-2-benzofuran-1-one is [N-]=[N+]=NCC=Cc1ccc2c(c1)COC2=O.
What is the InChIKey of 5-(3-azidoprop-1-enyl)-3H-2-benzofuran-1-one?
The InChIKey is RXFMZKDTCFUKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O2/c12-14-13-5-1-2-8-3-4-10-9(6-8)7-16-11(10)15/h1-4,6H,5,7H2.
What are the key properties of 5-(3-azidoprop-1-enyl)-3H-2-benzofuran-1-one?
5-(3-azidoprop-1-enyl)-3H-2-benzofuran-1-one has a molecular weight of 215.21 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-azidoprop-1-enyl)-3H-2-benzofuran-1-one is sourced from PubChem (CID 169461898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).