N-[2-(4-bromo-5-oxo-2H-oxadiazol-3-ium-3-yl)phenyl]ethanimidate

C10H8BrN3O3 — CID 135818401

IUPACN-[2-(4-bromo-5-oxo-2H-oxadiazol-3-ium-3-yl)phenyl]ethanimidate
SMILESC/C([O-])=N\c1ccccc1-[n+]1[nH]oc(=O)c1Br
InChIInChI=1S/C10H8BrN3O3/c1-6(15)12-7-4-2-3-5-8(7)14-9(11)10(16)17-13-14/h2-5H,1H3,(H-,12,13,15,16)
InChIKeyOPGZSBAJIAAXTN-UHFFFAOYSA-N
MW298.10 g/mol
LogP0.42
Rot. Bonds2

About N-[2-(4-bromo-5-oxo-2H-oxadiazol-3-ium-3-yl)phenyl]ethanimidate

N-[2-(4-bromo-5-oxo-2H-oxadiazol-3-ium-3-yl)phenyl]ethanimidate (PubChem CID 135818401) has the molecular formula C10H8BrN3O3 and a molecular weight of 298.10 g/mol. Its IUPAC name is N-[2-(4-bromo-5-oxo-2H-oxadiazol-3-ium-3-yl)phenyl]ethanimidate.

Molecular Properties

Compound NameN-[2-(4-bromo-5-oxo-2H-oxadiazol-3-ium-3-yl)phenyl]ethanimidate
PubChem CID135818401
Molecular FormulaC10H8BrN3O3
Molecular Weight298.10 g/mol
Exact Mass296.97
IUPAC NameN-[2-(4-bromo-5-oxo-2H-oxadiazol-3-ium-3-yl)phenyl]ethanimidate
SMILESC/C([O-])=N\c1ccccc1-[n+]1[nH]oc(=O)c1Br
InChIInChI=1S/C10H8BrN3O3/c1-6(15)12-7-4-2-3-5-8(7)14-9(11)10(16)17-13-14/h2-5H,1H3,(H-,12,13,15,16)
InChIKeyOPGZSBAJIAAXTN-UHFFFAOYSA-N
XLogP0.42
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.10
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromo-5-oxo-2H-oxadiazol-3-ium-3-yl)phenyl]ethanimidate?
The IUPAC name of N-[2-(4-bromo-5-oxo-2H-oxadiazol-3-ium-3-yl)phenyl]ethanimidate (CID 135818401) is N-[2-(4-bromo-5-oxo-2H-oxadiazol-3-ium-3-yl)phenyl]ethanimidate.
What is the SMILES notation for N-[2-(4-bromo-5-oxo-2H-oxadiazol-3-ium-3-yl)phenyl]ethanimidate?
The canonical SMILES for N-[2-(4-bromo-5-oxo-2H-oxadiazol-3-ium-3-yl)phenyl]ethanimidate is C/C([O-])=N\c1ccccc1-[n+]1[nH]oc(=O)c1Br.
What is the InChIKey of N-[2-(4-bromo-5-oxo-2H-oxadiazol-3-ium-3-yl)phenyl]ethanimidate?
The InChIKey is OPGZSBAJIAAXTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrN3O3/c1-6(15)12-7-4-2-3-5-8(7)14-9(11)10(16)17-13-14/h2-5H,1H3,(H-,12,13,15,16).
What are the key properties of N-[2-(4-bromo-5-oxo-2H-oxadiazol-3-ium-3-yl)phenyl]ethanimidate?
N-[2-(4-bromo-5-oxo-2H-oxadiazol-3-ium-3-yl)phenyl]ethanimidate has a molecular weight of 298.10 g/mol, XLogP of 0.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromo-5-oxo-2H-oxadiazol-3-ium-3-yl)phenyl]ethanimidate is sourced from PubChem (CID 135818401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).