4-bromo-5-chloro-2-[N-[(2-methylpropan-2-yl)oxy]-C-(1-oxidopyridin-1-ium-2-yl)carbonimidoyl]phenol

C16H16BrClN2O3 — CID 173319948

IUPAC4-bromo-5-chloro-2-[N-[(2-methylpropan-2-yl)oxy]-C-(1-oxidopyridin-1-ium-2-yl)carbonimidoyl]phenol
SMILESCC(C)(C)ON=C(c1cc(Br)c(Cl)cc1O)c1cccc[n+]1[O-]
InChIInChI=1S/C16H16BrClN2O3/c1-16(2,3)23-19-15(13-6-4-5-7-20(13)22)10-8-11(17)12(18)9-14(10)21/h4-9,21H,1-3H3
InChIKeyHZWAZNQUPYJMAF-UHFFFAOYSA-N
MW399.67 g/mol
LogP4.01
Rot. Bonds3

About 4-bromo-5-chloro-2-[N-[(2-methylpropan-2-yl)oxy]-C-(1-oxidopyridin-1-ium-2-yl)carbonimidoyl]phenol

4-bromo-5-chloro-2-[N-[(2-methylpropan-2-yl)oxy]-C-(1-oxidopyridin-1-ium-2-yl)carbonimidoyl]phenol (PubChem CID 173319948) has the molecular formula C16H16BrClN2O3 and a molecular weight of 399.67 g/mol. Its IUPAC name is 4-bromo-5-chloro-2-[N-[(2-methylpropan-2-yl)oxy]-C-(1-oxidopyridin-1-ium-2-yl)carbonimidoyl]phenol.

Molecular Properties

Compound Name4-bromo-5-chloro-2-[N-[(2-methylpropan-2-yl)oxy]-C-(1-oxidopyridin-1-ium-2-yl)carbonimidoyl]phenol
PubChem CID173319948
Molecular FormulaC16H16BrClN2O3
Molecular Weight399.67 g/mol
Exact Mass398.00
IUPAC Name4-bromo-5-chloro-2-[N-[(2-methylpropan-2-yl)oxy]-C-(1-oxidopyridin-1-ium-2-yl)carbonimidoyl]phenol
SMILESCC(C)(C)ON=C(c1cc(Br)c(Cl)cc1O)c1cccc[n+]1[O-]
InChIInChI=1S/C16H16BrClN2O3/c1-16(2,3)23-19-15(13-6-4-5-7-20(13)22)10-8-11(17)12(18)9-14(10)21/h4-9,21H,1-3H3
InChIKeyHZWAZNQUPYJMAF-UHFFFAOYSA-N
XLogP4.01
TPSA68.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.67
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

2-[(E)-C-(5-bromo-4-fluoro-2-hydroxyphenyl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]-1-oxidopyridin-1-ium-3-ol
CID 136079596
Tcv-295
CID 9999062
5-Chloro-2-pyridin-2-ylphenol
CID 136405125
4-Bromo-2-(2-pyridinyl)phenol
CID 136808154
2-[(Z)-C-(5-bromo-4-fluoro-2-hydroxyphenyl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]-1-oxidopyridin-1-ium-3-ol
CID 135484620
Methanone, (5-bromo-4-fluoro-2-hydroxyphenyl)(3-hydroxy-2-pyridinyl)-, O-(1,1-dimethylethyl)oxime, (1Z)-
CID 135503882
2-[(Z)-C-(4-chloro-5-fluoro-2-hydroxyphenyl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]-1-oxidopyridin-1-ium-3-ol
CID 135515454
(Z)-2-(4-chloro-5-fluoro-2-hydroxybenzoyl)-3-hydroxypyridine N-oxide O-t-butyloxime
CID 136395972
(Z)-2-(4-chloro-5-fluoro-2-hydroxybenzoyl)-3-hydroxypyridine O-t-butyloxime
CID 136395973
2-[(Z)-C-(4-chloro-5-fluoro-2-hydroxyphenyl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]pyridin-3-ol
CID 136463740
5-chloro-4-fluoro-2-[(Z)-N-[(2-methylpropan-2-yl)oxy]-C-(1-oxidopyridin-1-ium-2-yl)carbonimidoyl]phenol
CID 136463768
4-bromo-2-[(Z)-C-[3-(difluoromethyl)pyridin-2-yl]-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]phenol
CID 136463772

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-chloro-2-[N-[(2-methylpropan-2-yl)oxy]-C-(1-oxidopyridin-1-ium-2-yl)carbonimidoyl]phenol?
The IUPAC name of 4-bromo-5-chloro-2-[N-[(2-methylpropan-2-yl)oxy]-C-(1-oxidopyridin-1-ium-2-yl)carbonimidoyl]phenol (CID 173319948) is 4-bromo-5-chloro-2-[N-[(2-methylpropan-2-yl)oxy]-C-(1-oxidopyridin-1-ium-2-yl)carbonimidoyl]phenol.
What is the SMILES notation for 4-bromo-5-chloro-2-[N-[(2-methylpropan-2-yl)oxy]-C-(1-oxidopyridin-1-ium-2-yl)carbonimidoyl]phenol?
The canonical SMILES for 4-bromo-5-chloro-2-[N-[(2-methylpropan-2-yl)oxy]-C-(1-oxidopyridin-1-ium-2-yl)carbonimidoyl]phenol is CC(C)(C)ON=C(c1cc(Br)c(Cl)cc1O)c1cccc[n+]1[O-].
What is the InChIKey of 4-bromo-5-chloro-2-[N-[(2-methylpropan-2-yl)oxy]-C-(1-oxidopyridin-1-ium-2-yl)carbonimidoyl]phenol?
The InChIKey is HZWAZNQUPYJMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClN2O3/c1-16(2,3)23-19-15(13-6-4-5-7-20(13)22)10-8-11(17)12(18)9-14(10)21/h4-9,21H,1-3H3.
What are the key properties of 4-bromo-5-chloro-2-[N-[(2-methylpropan-2-yl)oxy]-C-(1-oxidopyridin-1-ium-2-yl)carbonimidoyl]phenol?
4-bromo-5-chloro-2-[N-[(2-methylpropan-2-yl)oxy]-C-(1-oxidopyridin-1-ium-2-yl)carbonimidoyl]phenol has a molecular weight of 399.67 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-chloro-2-[N-[(2-methylpropan-2-yl)oxy]-C-(1-oxidopyridin-1-ium-2-yl)carbonimidoyl]phenol is sourced from PubChem (CID 173319948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).