1-(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)-1,2-dihydrobenzo[f][1,3]benzoxazin-3-one

C20H14N3O4+ — CID 72725655

IUPAC1-(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)-1,2-dihydrobenzo[f][1,3]benzoxazin-3-one
SMILESO=C1NC(c2c(=O)o[nH][n+]2-c2ccccc2)c2c(ccc3ccccc23)O1
InChIInChI=1S/C20H13N3O4/c24-19-18(23(22-27-19)13-7-2-1-3-8-13)17-16-14-9-5-4-6-12(14)10-11-15(16)26-20(25)21-17/h1-11,17H,(H-,21,22,24,25)/p+1
InChIKeyPZJWKCKISGJZFR-UHFFFAOYSA-O
MW360.35 g/mol
LogP2.59
Rot. Bonds2

About 1-(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)-1,2-dihydrobenzo[f][1,3]benzoxazin-3-one

1-(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)-1,2-dihydrobenzo[f][1,3]benzoxazin-3-one (PubChem CID 72725655) has the molecular formula C20H14N3O4+ and a molecular weight of 360.35 g/mol. Its IUPAC name is 1-(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)-1,2-dihydrobenzo[f][1,3]benzoxazin-3-one.

Molecular Properties

Compound Name1-(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)-1,2-dihydrobenzo[f][1,3]benzoxazin-3-one
PubChem CID72725655
Molecular FormulaC20H14N3O4+
Molecular Weight360.35 g/mol
Exact Mass360.10
IUPAC Name1-(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)-1,2-dihydrobenzo[f][1,3]benzoxazin-3-one
SMILESO=C1NC(c2c(=O)o[nH][n+]2-c2ccccc2)c2c(ccc3ccccc23)O1
InChIInChI=1S/C20H13N3O4/c24-19-18(23(22-27-19)13-7-2-1-3-8-13)17-16-14-9-5-4-6-12(14)10-11-15(16)26-20(25)21-17/h1-11,17H,(H-,21,22,24,25)/p+1
InChIKeyPZJWKCKISGJZFR-UHFFFAOYSA-O
XLogP2.59
TPSA88.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.35
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)-1,2-dihydrobenzo[f][1,3]benzoxazin-3-one?
The IUPAC name of 1-(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)-1,2-dihydrobenzo[f][1,3]benzoxazin-3-one (CID 72725655) is 1-(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)-1,2-dihydrobenzo[f][1,3]benzoxazin-3-one.
What is the SMILES notation for 1-(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)-1,2-dihydrobenzo[f][1,3]benzoxazin-3-one?
The canonical SMILES for 1-(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)-1,2-dihydrobenzo[f][1,3]benzoxazin-3-one is O=C1NC(c2c(=O)o[nH][n+]2-c2ccccc2)c2c(ccc3ccccc23)O1.
What is the InChIKey of 1-(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)-1,2-dihydrobenzo[f][1,3]benzoxazin-3-one?
The InChIKey is PZJWKCKISGJZFR-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H13N3O4/c24-19-18(23(22-27-19)13-7-2-1-3-8-13)17-16-14-9-5-4-6-12(14)10-11-15(16)26-20(25)21-17/h1-11,17H,(H-,21,22,24,25)/p+1.
What are the key properties of 1-(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)-1,2-dihydrobenzo[f][1,3]benzoxazin-3-one?
1-(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)-1,2-dihydrobenzo[f][1,3]benzoxazin-3-one has a molecular weight of 360.35 g/mol, XLogP of 2.59, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)-1,2-dihydrobenzo[f][1,3]benzoxazin-3-one is sourced from PubChem (CID 72725655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).