(Z)-N-(3-methyloxadiazol-3-ium-5-yl)benzenecarboximidate

C10H9N3O2 — CID 46784481

IUPAC(Z)-N-(3-methyloxadiazol-3-ium-5-yl)benzenecarboximidate
SMILESC[n+]1cc(/N=C(\[O-])c2ccccc2)on1
InChIInChI=1S/C10H9N3O2/c1-13-7-9(15-12-13)11-10(14)8-5-3-2-4-6-8/h2-7H,1H3
InChIKeyGKNQWAQZDMCMEM-UHFFFAOYSA-N
MW203.20 g/mol
LogP-0.06
Rot. Bonds2

About (Z)-N-(3-methyloxadiazol-3-ium-5-yl)benzenecarboximidate

(Z)-N-(3-methyloxadiazol-3-ium-5-yl)benzenecarboximidate (PubChem CID 46784481) has the molecular formula C10H9N3O2 and a molecular weight of 203.20 g/mol. Its IUPAC name is (Z)-N-(3-methyloxadiazol-3-ium-5-yl)benzenecarboximidate.

Molecular Properties

Compound Name(Z)-N-(3-methyloxadiazol-3-ium-5-yl)benzenecarboximidate
PubChem CID46784481
Molecular FormulaC10H9N3O2
Molecular Weight203.20 g/mol
Exact Mass203.07
IUPAC Name(Z)-N-(3-methyloxadiazol-3-ium-5-yl)benzenecarboximidate
SMILESC[n+]1cc(/N=C(\[O-])c2ccccc2)on1
InChIInChI=1S/C10H9N3O2/c1-13-7-9(15-12-13)11-10(14)8-5-3-2-4-6-8/h2-7H,1H3
InChIKeyGKNQWAQZDMCMEM-UHFFFAOYSA-N
XLogP-0.06
TPSA65.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.20
LogP ≤ 5-0.06
H-Bond Donors ≤ 50
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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Related Compounds

N-[3-(dimethylamino)-4-methyloxadiazol-3-ium-5-yl]benzenecarboximidate
CID 173259231
(Z)-N-[3-(dimethylamino)-4-methylsulfanyloxadiazol-3-ium-5-yl]benzenecarboximidate
CID 53275367
(1E)-2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(3-methyloxadiazol-3-ium-5-yl)ethanimidate
CID 53294111
sodium N-phenylbenzenecarboximidate
CID 101478237
(Z)-N-[4-bromo-3-(4-methylphenyl)oxadiazol-3-ium-5-yl]benzenecarboximidate
CID 177401320
(1Z)-2-phenylsulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate
CID 53277302
N-phenyl-N'-(3-phenyloxadiazol-3-ium-5-yl)carbamimidate
CID 162410028
(1E)-2-[(4E)-4-[(4-fluorophenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)ethanimidate
CID 53294025
(1E)-2-benzylsulfanyl-N-(3-ethyloxadiazol-3-ium-5-yl)ethanimidate
CID 53293965
N-phenyl-N'-[3-[(2R)-1-phenylpropan-2-yl]oxadiazol-3-ium-5-yl]carbamimidate
CID 7130196
(1E)-N-(3-methyloxadiazol-3-ium-5-yl)-2-[(4E)-5-oxo-1-phenyl-4-(pyridin-3-ylmethylidene)imidazol-2-yl]sulfanylethanimidate
CID 53294079
N-[3-(2,2-dimethyl-4-propan-2-ylpiperazin-1-yl)oxadiazol-3-ium-5-yl]-4-methoxybenzenecarboximidate
CID 173371109

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(3-methyloxadiazol-3-ium-5-yl)benzenecarboximidate?
The IUPAC name of (Z)-N-(3-methyloxadiazol-3-ium-5-yl)benzenecarboximidate (CID 46784481) is (Z)-N-(3-methyloxadiazol-3-ium-5-yl)benzenecarboximidate.
What is the SMILES notation for (Z)-N-(3-methyloxadiazol-3-ium-5-yl)benzenecarboximidate?
The canonical SMILES for (Z)-N-(3-methyloxadiazol-3-ium-5-yl)benzenecarboximidate is C[n+]1cc(/N=C(\[O-])c2ccccc2)on1.
What is the InChIKey of (Z)-N-(3-methyloxadiazol-3-ium-5-yl)benzenecarboximidate?
The InChIKey is GKNQWAQZDMCMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O2/c1-13-7-9(15-12-13)11-10(14)8-5-3-2-4-6-8/h2-7H,1H3.
What are the key properties of (Z)-N-(3-methyloxadiazol-3-ium-5-yl)benzenecarboximidate?
(Z)-N-(3-methyloxadiazol-3-ium-5-yl)benzenecarboximidate has a molecular weight of 203.20 g/mol, XLogP of -0.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(3-methyloxadiazol-3-ium-5-yl)benzenecarboximidate is sourced from PubChem (CID 46784481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).