5-[(3-nitrophenyl)methoxy]-1-oxido-2,1,3-benzoxadiazol-1-ium

C13H9N3O5 — CID 71461007

IUPAC5-[(3-nitrophenyl)methoxy]-1-oxido-2,1,3-benzoxadiazol-1-ium
SMILESO=[N+]([O-])c1cccc(COc2ccc3c(c2)no[n+]3[O-])c1
InChIInChI=1S/C13H9N3O5/c17-15(18)10-3-1-2-9(6-10)8-20-11-4-5-13-12(7-11)14-21-16(13)19/h1-7H,8H2
InChIKeyKDYDHPCMBCNGFY-UHFFFAOYSA-N
MW287.23 g/mol
LogP1.95
Rot. Bonds4

About 5-[(3-nitrophenyl)methoxy]-1-oxido-2,1,3-benzoxadiazol-1-ium

5-[(3-nitrophenyl)methoxy]-1-oxido-2,1,3-benzoxadiazol-1-ium (PubChem CID 71461007) has the molecular formula C13H9N3O5 and a molecular weight of 287.23 g/mol. Its IUPAC name is 5-[(3-nitrophenyl)methoxy]-1-oxido-2,1,3-benzoxadiazol-1-ium.

Molecular Properties

Compound Name5-[(3-nitrophenyl)methoxy]-1-oxido-2,1,3-benzoxadiazol-1-ium
PubChem CID71461007
Molecular FormulaC13H9N3O5
Molecular Weight287.23 g/mol
Exact Mass287.05
IUPAC Name5-[(3-nitrophenyl)methoxy]-1-oxido-2,1,3-benzoxadiazol-1-ium
SMILESO=[N+]([O-])c1cccc(COc2ccc3c(c2)no[n+]3[O-])c1
InChIInChI=1S/C13H9N3O5/c17-15(18)10-3-1-2-9(6-10)8-20-11-4-5-13-12(7-11)14-21-16(13)19/h1-7H,8H2
InChIKeyKDYDHPCMBCNGFY-UHFFFAOYSA-N
XLogP1.95
TPSA105.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.23
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-nitrophenyl)methoxy]-1-oxido-2,1,3-benzoxadiazol-1-ium?
The IUPAC name of 5-[(3-nitrophenyl)methoxy]-1-oxido-2,1,3-benzoxadiazol-1-ium (CID 71461007) is 5-[(3-nitrophenyl)methoxy]-1-oxido-2,1,3-benzoxadiazol-1-ium.
What is the SMILES notation for 5-[(3-nitrophenyl)methoxy]-1-oxido-2,1,3-benzoxadiazol-1-ium?
The canonical SMILES for 5-[(3-nitrophenyl)methoxy]-1-oxido-2,1,3-benzoxadiazol-1-ium is O=[N+]([O-])c1cccc(COc2ccc3c(c2)no[n+]3[O-])c1.
What is the InChIKey of 5-[(3-nitrophenyl)methoxy]-1-oxido-2,1,3-benzoxadiazol-1-ium?
The InChIKey is KDYDHPCMBCNGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O5/c17-15(18)10-3-1-2-9(6-10)8-20-11-4-5-13-12(7-11)14-21-16(13)19/h1-7H,8H2.
What are the key properties of 5-[(3-nitrophenyl)methoxy]-1-oxido-2,1,3-benzoxadiazol-1-ium?
5-[(3-nitrophenyl)methoxy]-1-oxido-2,1,3-benzoxadiazol-1-ium has a molecular weight of 287.23 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-nitrophenyl)methoxy]-1-oxido-2,1,3-benzoxadiazol-1-ium is sourced from PubChem (CID 71461007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).