4-(N-acetyloxy-C-methylcarbonimidoyl)-3-phenyloxadiazol-3-ium-5-olate

C12H11N3O4 — CID 131885870

IUPAC4-(N-acetyloxy-C-methylcarbonimidoyl)-3-phenyloxadiazol-3-ium-5-olate
SMILESCC(=O)ON=C(C)c1c([O-])on[n+]1-c1ccccc1
InChIInChI=1S/C12H11N3O4/c1-8(13-18-9(2)16)11-12(17)19-14-15(11)10-6-4-3-5-7-10/h3-7H,1-2H3
InChIKeyJIHIOGNEPPZTOY-UHFFFAOYSA-N
MW261.24 g/mol
LogP0.31
Rot. Bonds3

About 4-(N-acetyloxy-C-methylcarbonimidoyl)-3-phenyloxadiazol-3-ium-5-olate

4-(N-acetyloxy-C-methylcarbonimidoyl)-3-phenyloxadiazol-3-ium-5-olate (PubChem CID 131885870) has the molecular formula C12H11N3O4 and a molecular weight of 261.24 g/mol. Its IUPAC name is 4-(N-acetyloxy-C-methylcarbonimidoyl)-3-phenyloxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name4-(N-acetyloxy-C-methylcarbonimidoyl)-3-phenyloxadiazol-3-ium-5-olate
PubChem CID131885870
Molecular FormulaC12H11N3O4
Molecular Weight261.24 g/mol
Exact Mass261.07
IUPAC Name4-(N-acetyloxy-C-methylcarbonimidoyl)-3-phenyloxadiazol-3-ium-5-olate
SMILESCC(=O)ON=C(C)c1c([O-])on[n+]1-c1ccccc1
InChIInChI=1S/C12H11N3O4/c1-8(13-18-9(2)16)11-12(17)19-14-15(11)10-6-4-3-5-7-10/h3-7H,1-2H3
InChIKeyJIHIOGNEPPZTOY-UHFFFAOYSA-N
XLogP0.31
TPSA91.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-(dimethylaminomethylidenecarbamoyl)-3-phenyloxadiazol-3-ium-5-olate
CID 13270285
[(E)-1-phenylethylideneamino] acetate
CID 5392489
4-(2-amino-2-oxoethyl)sulfanyl-3-phenyloxadiazol-3-ium-5-olate
CID 53291727
4-(4-methylphenyl)-3-phenyloxadiazol-3-ium-5-olate
CID 12519713
[(Z)-1-(2-methylphenyl)ethylideneamino] acetate
CID 118122967
3-(4-methoxyphenyl)-4-(2-pyrimidin-2-ylsulfanylacetyl)oxadiazol-3-ium-5-olate
CID 53290123
3-(2-acetylphenyl)-4-bromooxadiazol-3-ium-5-olate
CID 11832904
(1-pyridin-4-ylethylideneamino) acetate
CID 585758
4-[[methyl(naphthalene-2-carbonyl)amino]methyl]-3-phenyloxadiazol-3-ium-5-olate
CID 53289847
[(E)-1-(1-benzofuran-2-yl)ethylideneamino] acetate
CID 53467236
4-[[acetyl(methyl)amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53275359
(1-naphthalen-2-ylethylideneamino) acetate
CID 54130886

Frequently Asked Questions

What is the IUPAC name of 4-(N-acetyloxy-C-methylcarbonimidoyl)-3-phenyloxadiazol-3-ium-5-olate?
The IUPAC name of 4-(N-acetyloxy-C-methylcarbonimidoyl)-3-phenyloxadiazol-3-ium-5-olate (CID 131885870) is 4-(N-acetyloxy-C-methylcarbonimidoyl)-3-phenyloxadiazol-3-ium-5-olate.
What is the SMILES notation for 4-(N-acetyloxy-C-methylcarbonimidoyl)-3-phenyloxadiazol-3-ium-5-olate?
The canonical SMILES for 4-(N-acetyloxy-C-methylcarbonimidoyl)-3-phenyloxadiazol-3-ium-5-olate is CC(=O)ON=C(C)c1c([O-])on[n+]1-c1ccccc1.
What is the InChIKey of 4-(N-acetyloxy-C-methylcarbonimidoyl)-3-phenyloxadiazol-3-ium-5-olate?
The InChIKey is JIHIOGNEPPZTOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4/c1-8(13-18-9(2)16)11-12(17)19-14-15(11)10-6-4-3-5-7-10/h3-7H,1-2H3.
What are the key properties of 4-(N-acetyloxy-C-methylcarbonimidoyl)-3-phenyloxadiazol-3-ium-5-olate?
4-(N-acetyloxy-C-methylcarbonimidoyl)-3-phenyloxadiazol-3-ium-5-olate has a molecular weight of 261.24 g/mol, XLogP of 0.31, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-acetyloxy-C-methylcarbonimidoyl)-3-phenyloxadiazol-3-ium-5-olate is sourced from PubChem (CID 131885870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).