2-[C-(5-bromo-4-chloro-2-hydroxyphenyl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]pyridin-3-ol

C16H16BrClN2O3 — CID 173319860

IUPAC2-[C-(5-bromo-4-chloro-2-hydroxyphenyl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]pyridin-3-ol
SMILESCC(C)(C)ON=C(c1cc(Br)c(Cl)cc1O)c1ncccc1O
InChIInChI=1S/C16H16BrClN2O3/c1-16(2,3)23-20-14(15-12(21)5-4-6-19-15)9-7-10(17)11(18)8-13(9)22/h4-8,21-22H,1-3H3
InChIKeyJDZBKMIIDIIOLA-UHFFFAOYSA-N
MW399.67 g/mol
LogP4.48
Rot. Bonds3

About 2-[C-(5-bromo-4-chloro-2-hydroxyphenyl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]pyridin-3-ol

2-[C-(5-bromo-4-chloro-2-hydroxyphenyl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]pyridin-3-ol (PubChem CID 173319860) has the molecular formula C16H16BrClN2O3 and a molecular weight of 399.67 g/mol. Its IUPAC name is 2-[C-(5-bromo-4-chloro-2-hydroxyphenyl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]pyridin-3-ol.

Molecular Properties

Compound Name2-[C-(5-bromo-4-chloro-2-hydroxyphenyl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]pyridin-3-ol
PubChem CID173319860
Molecular FormulaC16H16BrClN2O3
Molecular Weight399.67 g/mol
Exact Mass398.00
IUPAC Name2-[C-(5-bromo-4-chloro-2-hydroxyphenyl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]pyridin-3-ol
SMILESCC(C)(C)ON=C(c1cc(Br)c(Cl)cc1O)c1ncccc1O
InChIInChI=1S/C16H16BrClN2O3/c1-16(2,3)23-20-14(15-12(21)5-4-6-19-15)9-7-10(17)11(18)8-13(9)22/h4-8,21-22H,1-3H3
InChIKeyJDZBKMIIDIIOLA-UHFFFAOYSA-N
XLogP4.48
TPSA74.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.67
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[C-(5-bromo-4-chloro-2-hydroxyphenyl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]pyridin-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[C-(5-bromo-4-chloro-2-hydroxyphenyl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]pyridin-3-ol?
The IUPAC name of 2-[C-(5-bromo-4-chloro-2-hydroxyphenyl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]pyridin-3-ol (CID 173319860) is 2-[C-(5-bromo-4-chloro-2-hydroxyphenyl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]pyridin-3-ol.
What is the SMILES notation for 2-[C-(5-bromo-4-chloro-2-hydroxyphenyl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]pyridin-3-ol?
The canonical SMILES for 2-[C-(5-bromo-4-chloro-2-hydroxyphenyl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]pyridin-3-ol is CC(C)(C)ON=C(c1cc(Br)c(Cl)cc1O)c1ncccc1O.
What is the InChIKey of 2-[C-(5-bromo-4-chloro-2-hydroxyphenyl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]pyridin-3-ol?
The InChIKey is JDZBKMIIDIIOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClN2O3/c1-16(2,3)23-20-14(15-12(21)5-4-6-19-15)9-7-10(17)11(18)8-13(9)22/h4-8,21-22H,1-3H3.
What are the key properties of 2-[C-(5-bromo-4-chloro-2-hydroxyphenyl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]pyridin-3-ol?
2-[C-(5-bromo-4-chloro-2-hydroxyphenyl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]pyridin-3-ol has a molecular weight of 399.67 g/mol, XLogP of 4.48, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[C-(5-bromo-4-chloro-2-hydroxyphenyl)-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]pyridin-3-ol is sourced from PubChem (CID 173319860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).