3-(4-amino-2-bromo-6-chlorophenoxy)-4-deuterio-5-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-1H-pyridazin-6-one

C13H13BrClN3O2 — CID 166007584

IUPAC3-(4-amino-2-bromo-6-chlorophenoxy)-4-deuterio-5-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-1H-pyridazin-6-one
SMILES[2H]c1c(Oc2c(Cl)cc(N)cc2Br)n[nH]c(=O)c1C(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C13H13BrClN3O2/c1-6(2)8-5-11(17-18-13(8)19)20-12-9(14)3-7(16)4-10(12)15/h3-6H,16H2,1-2H3,(H,18,19)/i1D3,2D3,5D
InChIKeyNVBCYIYFMZZHOF-TXVPSQRDSA-N
MW365.67 g/mol
LogP3.68
Rot. Bonds5

About 3-(4-amino-2-bromo-6-chlorophenoxy)-4-deuterio-5-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-1H-pyridazin-6-one

3-(4-amino-2-bromo-6-chlorophenoxy)-4-deuterio-5-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-1H-pyridazin-6-one (PubChem CID 166007584) has the molecular formula C13H13BrClN3O2 and a molecular weight of 365.67 g/mol. Its IUPAC name is 3-(4-amino-2-bromo-6-chlorophenoxy)-4-deuterio-5-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-(4-amino-2-bromo-6-chlorophenoxy)-4-deuterio-5-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-1H-pyridazin-6-one
PubChem CID166007584
Molecular FormulaC13H13BrClN3O2
Molecular Weight365.67 g/mol
Exact Mass364.03
IUPAC Name3-(4-amino-2-bromo-6-chlorophenoxy)-4-deuterio-5-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-1H-pyridazin-6-one
SMILES[2H]c1c(Oc2c(Cl)cc(N)cc2Br)n[nH]c(=O)c1C(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C13H13BrClN3O2/c1-6(2)8-5-11(17-18-13(8)19)20-12-9(14)3-7(16)4-10(12)15/h3-6H,16H2,1-2H3,(H,18,19)/i1D3,2D3,5D
InChIKeyNVBCYIYFMZZHOF-TXVPSQRDSA-N
XLogP3.68
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.67
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-2-bromo-6-chlorophenoxy)-4-deuterio-5-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-1H-pyridazin-6-one?
The IUPAC name of 3-(4-amino-2-bromo-6-chlorophenoxy)-4-deuterio-5-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-1H-pyridazin-6-one (CID 166007584) is 3-(4-amino-2-bromo-6-chlorophenoxy)-4-deuterio-5-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-1H-pyridazin-6-one.
What is the SMILES notation for 3-(4-amino-2-bromo-6-chlorophenoxy)-4-deuterio-5-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-1H-pyridazin-6-one?
The canonical SMILES for 3-(4-amino-2-bromo-6-chlorophenoxy)-4-deuterio-5-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-1H-pyridazin-6-one is [2H]c1c(Oc2c(Cl)cc(N)cc2Br)n[nH]c(=O)c1C(C([2H])([2H])[2H])C([2H])([2H])[2H].
What is the InChIKey of 3-(4-amino-2-bromo-6-chlorophenoxy)-4-deuterio-5-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-1H-pyridazin-6-one?
The InChIKey is NVBCYIYFMZZHOF-TXVPSQRDSA-N. The full InChI is InChI=1S/C13H13BrClN3O2/c1-6(2)8-5-11(17-18-13(8)19)20-12-9(14)3-7(16)4-10(12)15/h3-6H,16H2,1-2H3,(H,18,19)/i1D3,2D3,5D.
What are the key properties of 3-(4-amino-2-bromo-6-chlorophenoxy)-4-deuterio-5-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-1H-pyridazin-6-one?
3-(4-amino-2-bromo-6-chlorophenoxy)-4-deuterio-5-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-1H-pyridazin-6-one has a molecular weight of 365.67 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-2-bromo-6-chlorophenoxy)-4-deuterio-5-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-1H-pyridazin-6-one is sourced from PubChem (CID 166007584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).