3-bromo-5-chloro-4-[6-chloro-4-deuterio-5-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)pyridazin-3-yl]oxyaniline

C13H12BrCl2N3O — CID 166007592

About 3-bromo-5-chloro-4-[6-chloro-4-deuterio-5-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)pyridazin-3-yl]oxyaniline

3-bromo-5-chloro-4-[6-chloro-4-deuterio-5-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)pyridazin-3-yl]oxyaniline (PubChem CID 166007592) has the molecular formula C13H12BrCl2N3O and a molecular weight of 384.11 g/mol. Its IUPAC name is 3-bromo-5-chloro-4-[6-chloro-4-deuterio-5-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)pyridazin-3-yl]oxyaniline.

Molecular Properties

• Compound Name: 3-bromo-5-chloro-4-[6-chloro-4-deuterio-5-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)pyridazin-3-yl]oxyaniline
• PubChem CID: 166007592
• Molecular Formula: C13H12BrCl2N3O
• Molecular Weight: 384.11 g/mol
• Exact Mass: 382.00
• IUPAC Name: 3-bromo-5-chloro-4-[6-chloro-4-deuterio-5-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)pyridazin-3-yl]oxyaniline
• SMILES: [2H]c1c(Oc2c(Cl)cc(N)cc2Br)nnc(Cl)c1C(C([2H])([2H])[2H])C([2H])([2H])[2H]
• InChI: InChI=1S/C13H12BrCl2N3O/c1-6(2)8-5-11(18-19-13(8)16)20-12-9(14)3-7(17)4-10(12)15/h3-6H,17H2,1-2H3/i1D3,2D3,5D
• InChIKey: AQAXLGLCINBJGX-TXVPSQRDSA-N
• XLogP: 5.04
• TPSA: 61.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	384.11
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-chloro-4-[6-chloro-4-deuterio-5-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)pyridazin-3-yl]oxyaniline?

The IUPAC name of 3-bromo-5-chloro-4-[6-chloro-4-deuterio-5-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)pyridazin-3-yl]oxyaniline (CID 166007592) is 3-bromo-5-chloro-4-[6-chloro-4-deuterio-5-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)pyridazin-3-yl]oxyaniline.

What is the SMILES notation for 3-bromo-5-chloro-4-[6-chloro-4-deuterio-5-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)pyridazin-3-yl]oxyaniline?

The canonical SMILES for 3-bromo-5-chloro-4-[6-chloro-4-deuterio-5-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)pyridazin-3-yl]oxyaniline is [2H]c1c(Oc2c(Cl)cc(N)cc2Br)nnc(Cl)c1C(C([2H])([2H])[2H])C([2H])([2H])[2H].

What is the InChIKey of 3-bromo-5-chloro-4-[6-chloro-4-deuterio-5-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)pyridazin-3-yl]oxyaniline?

The InChIKey is AQAXLGLCINBJGX-TXVPSQRDSA-N. The full InChI is InChI=1S/C13H12BrCl2N3O/c1-6(2)8-5-11(18-19-13(8)16)20-12-9(14)3-7(17)4-10(12)15/h3-6H,17H2,1-2H3/i1D3,2D3,5D.

What are the key properties of 3-bromo-5-chloro-4-[6-chloro-4-deuterio-5-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)pyridazin-3-yl]oxyaniline?

3-bromo-5-chloro-4-[6-chloro-4-deuterio-5-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)pyridazin-3-yl]oxyaniline has a molecular weight of 384.11 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-5-chloro-4-[6-chloro-4-deuterio-5-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)pyridazin-3-yl]oxyaniline is sourced from PubChem (CID 166007592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).