2-[[(5-bromo-2-pyridinyl)amino]methyl]-4,6-dichlorophenol

C12H9BrCl2N2O — CID 661808

IUPAC2-[[(5-bromo-2-pyridinyl)amino]methyl]-4,6-dichlorophenol
SMILESOc1c(Cl)cc(Cl)cc1CNc1ccc(Br)cn1
InChIInChI=1S/C12H9BrCl2N2O/c13-8-1-2-11(17-6-8)16-5-7-3-9(14)4-10(15)12(7)18/h1-4,6,18H,5H2,(H,16,17)
InChIKeyROGZUXWCQAZKGO-UHFFFAOYSA-N
MW348.03 g/mol
LogP4.47
Rot. Bonds3

About 2-[[(5-bromo-2-pyridinyl)amino]methyl]-4,6-dichlorophenol

2-[[(5-bromo-2-pyridinyl)amino]methyl]-4,6-dichlorophenol (PubChem CID 661808) has the molecular formula C12H9BrCl2N2O and a molecular weight of 348.03 g/mol. Its IUPAC name is 2-[[(5-bromo-2-pyridinyl)amino]methyl]-4,6-dichlorophenol.

Molecular Properties

Compound Name2-[[(5-bromo-2-pyridinyl)amino]methyl]-4,6-dichlorophenol
PubChem CID661808
Molecular FormulaC12H9BrCl2N2O
Molecular Weight348.03 g/mol
Exact Mass345.93
IUPAC Name2-[[(5-bromo-2-pyridinyl)amino]methyl]-4,6-dichlorophenol
SMILESOc1c(Cl)cc(Cl)cc1CNc1ccc(Br)cn1
InChIInChI=1S/C12H9BrCl2N2O/c13-8-1-2-11(17-6-8)16-5-7-3-9(14)4-10(15)12(7)18/h1-4,6,18H,5H2,(H,16,17)
InChIKeyROGZUXWCQAZKGO-UHFFFAOYSA-N
XLogP4.47
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.03
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(5-bromo-2-pyridinyl)amino]methyl]-4,6-dichlorophenol?
The IUPAC name of 2-[[(5-bromo-2-pyridinyl)amino]methyl]-4,6-dichlorophenol (CID 661808) is 2-[[(5-bromo-2-pyridinyl)amino]methyl]-4,6-dichlorophenol.
What is the SMILES notation for 2-[[(5-bromo-2-pyridinyl)amino]methyl]-4,6-dichlorophenol?
The canonical SMILES for 2-[[(5-bromo-2-pyridinyl)amino]methyl]-4,6-dichlorophenol is Oc1c(Cl)cc(Cl)cc1CNc1ccc(Br)cn1.
What is the InChIKey of 2-[[(5-bromo-2-pyridinyl)amino]methyl]-4,6-dichlorophenol?
The InChIKey is ROGZUXWCQAZKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrCl2N2O/c13-8-1-2-11(17-6-8)16-5-7-3-9(14)4-10(15)12(7)18/h1-4,6,18H,5H2,(H,16,17).
What are the key properties of 2-[[(5-bromo-2-pyridinyl)amino]methyl]-4,6-dichlorophenol?
2-[[(5-bromo-2-pyridinyl)amino]methyl]-4,6-dichlorophenol has a molecular weight of 348.03 g/mol, XLogP of 4.47, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5-bromo-2-pyridinyl)amino]methyl]-4,6-dichlorophenol is sourced from PubChem (CID 661808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).