2-[(Z)-C-(5-bromo-4-fluoro-2-hydroxyphenyl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]-1-oxidopyridin-1-ium-3-ol

C16H16BrFN2O4 — CID 135484620

IUPAC2-[(Z)-C-(5-bromo-4-fluoro-2-hydroxyphenyl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]-1-oxidopyridin-1-ium-3-ol
SMILESCC(C)(C)O/N=C(/c1cc(Br)c(F)cc1O)c1c(O)ccc[n+]1[O-]
InChIInChI=1S/C16H16BrFN2O4/c1-16(2,3)24-19-14(15-12(21)5-4-6-20(15)23)9-7-10(17)11(18)8-13(9)22/h4-8,21-22H,1-3H3/b19-14-
InChIKeyGAKCGCUQRWNQDR-RGEXLXHISA-N
MW399.22 g/mol
LogP3.20
Rot. Bonds3

About 2-[(Z)-C-(5-bromo-4-fluoro-2-hydroxyphenyl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]-1-oxidopyridin-1-ium-3-ol

2-[(Z)-C-(5-bromo-4-fluoro-2-hydroxyphenyl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]-1-oxidopyridin-1-ium-3-ol (PubChem CID 135484620) has the molecular formula C16H16BrFN2O4 and a molecular weight of 399.22 g/mol. Its IUPAC name is 2-[(Z)-C-(5-bromo-4-fluoro-2-hydroxyphenyl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]-1-oxidopyridin-1-ium-3-ol.

Molecular Properties

Compound Name2-[(Z)-C-(5-bromo-4-fluoro-2-hydroxyphenyl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]-1-oxidopyridin-1-ium-3-ol
PubChem CID135484620
Molecular FormulaC16H16BrFN2O4
Molecular Weight399.22 g/mol
Exact Mass398.03
IUPAC Name2-[(Z)-C-(5-bromo-4-fluoro-2-hydroxyphenyl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]-1-oxidopyridin-1-ium-3-ol
SMILESCC(C)(C)O/N=C(/c1cc(Br)c(F)cc1O)c1c(O)ccc[n+]1[O-]
InChIInChI=1S/C16H16BrFN2O4/c1-16(2,3)24-19-14(15-12(21)5-4-6-20(15)23)9-7-10(17)11(18)8-13(9)22/h4-8,21-22H,1-3H3/b19-14-
InChIKeyGAKCGCUQRWNQDR-RGEXLXHISA-N
XLogP3.20
TPSA88.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.22
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-C-(5-bromo-4-fluoro-2-hydroxyphenyl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]-1-oxidopyridin-1-ium-3-ol?
The IUPAC name of 2-[(Z)-C-(5-bromo-4-fluoro-2-hydroxyphenyl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]-1-oxidopyridin-1-ium-3-ol (CID 135484620) is 2-[(Z)-C-(5-bromo-4-fluoro-2-hydroxyphenyl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]-1-oxidopyridin-1-ium-3-ol.
What is the SMILES notation for 2-[(Z)-C-(5-bromo-4-fluoro-2-hydroxyphenyl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]-1-oxidopyridin-1-ium-3-ol?
The canonical SMILES for 2-[(Z)-C-(5-bromo-4-fluoro-2-hydroxyphenyl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]-1-oxidopyridin-1-ium-3-ol is CC(C)(C)O/N=C(/c1cc(Br)c(F)cc1O)c1c(O)ccc[n+]1[O-].
What is the InChIKey of 2-[(Z)-C-(5-bromo-4-fluoro-2-hydroxyphenyl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]-1-oxidopyridin-1-ium-3-ol?
The InChIKey is GAKCGCUQRWNQDR-RGEXLXHISA-N. The full InChI is InChI=1S/C16H16BrFN2O4/c1-16(2,3)24-19-14(15-12(21)5-4-6-20(15)23)9-7-10(17)11(18)8-13(9)22/h4-8,21-22H,1-3H3/b19-14-.
What are the key properties of 2-[(Z)-C-(5-bromo-4-fluoro-2-hydroxyphenyl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]-1-oxidopyridin-1-ium-3-ol?
2-[(Z)-C-(5-bromo-4-fluoro-2-hydroxyphenyl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]-1-oxidopyridin-1-ium-3-ol has a molecular weight of 399.22 g/mol, XLogP of 3.20, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-C-(5-bromo-4-fluoro-2-hydroxyphenyl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]-1-oxidopyridin-1-ium-3-ol is sourced from PubChem (CID 135484620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).