1-[2-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]ethanone

C15H12N2O4 — CID 118717927

IUPAC1-[2-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]ethanone
SMILESCC(=O)c1ccccc1OCc1ccc2no[n+]([O-])c2c1
InChIInChI=1S/C15H12N2O4/c1-10(18)12-4-2-3-5-15(12)20-9-11-6-7-13-14(8-11)17(19)21-16-13/h2-8H,9H2,1H3
InChIKeyFZMFFFDGWGCNGO-UHFFFAOYSA-N
MW284.27 g/mol
LogP2.24
Rot. Bonds4

About 1-[2-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]ethanone

1-[2-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]ethanone (PubChem CID 118717927) has the molecular formula C15H12N2O4 and a molecular weight of 284.27 g/mol. Its IUPAC name is 1-[2-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]ethanone
PubChem CID118717927
Molecular FormulaC15H12N2O4
Molecular Weight284.27 g/mol
Exact Mass284.08
IUPAC Name1-[2-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]ethanone
SMILESCC(=O)c1ccccc1OCc1ccc2no[n+]([O-])c2c1
InChIInChI=1S/C15H12N2O4/c1-10(18)12-4-2-3-5-15(12)20-9-11-6-7-13-14(8-11)17(19)21-16-13/h2-8H,9H2,1H3
InChIKeyFZMFFFDGWGCNGO-UHFFFAOYSA-N
XLogP2.24
TPSA79.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}

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Related Compounds

4-[(3-Oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]benzaldehyde
CID 44560379
(E)-1-(4-methoxyphenyl)-3-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)prop-2-en-1-one
CID 44614308
(E)-1-(2-hydroxyphenyl)-3-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)prop-2-en-1-one
CID 127029854
2-[(3-Oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]benzaldehyde
CID 118717908
(4-Methoxyphenyl) 2,1,3-benzoxadiazole-5-carboxylate
CID 2823002
(2-Oxochromen-6-yl) 1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxylate
CID 177379056
(2-Oxochromen-7-yl) 1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxylate
CID 177379057
2-(2-Oxochromen-7-yl)oxyethyl 1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxylate
CID 177379058
3-(2-Oxochromen-6-yl)oxypropyl 1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxylate
CID 177379059
3-(2-Oxochromen-7-yl)oxypropyl 1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxylate
CID 177379060
3-[(3-Oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]benzaldehyde
CID 118717877
(2,3-Difluorophenyl) 2,1,3-benzoxadiazole-5-carboxylate
CID 2823004

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]ethanone?
The IUPAC name of 1-[2-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]ethanone (CID 118717927) is 1-[2-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]ethanone.
What is the SMILES notation for 1-[2-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]ethanone?
The canonical SMILES for 1-[2-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]ethanone is CC(=O)c1ccccc1OCc1ccc2no[n+]([O-])c2c1.
What is the InChIKey of 1-[2-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]ethanone?
The InChIKey is FZMFFFDGWGCNGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O4/c1-10(18)12-4-2-3-5-15(12)20-9-11-6-7-13-14(8-11)17(19)21-16-13/h2-8H,9H2,1H3.
What are the key properties of 1-[2-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]ethanone?
1-[2-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]ethanone has a molecular weight of 284.27 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]ethanone is sourced from PubChem (CID 118717927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).