5-bromo-4-[(2E)-2-[(2,3,6-trichlorophenyl)methylidene]hydrazinyl]-1H-pyridazin-6-one

C11H6BrCl3N4O — CID 7453676

IUPAC5-bromo-4-[(2E)-2-[(2,3,6-trichlorophenyl)methylidene]hydrazinyl]-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(N/N=C/c2c(Cl)ccc(Cl)c2Cl)c1Br
InChIInChI=1S/C11H6BrCl3N4O/c12-9-8(4-17-19-11(9)20)18-16-3-5-6(13)1-2-7(14)10(5)15/h1-4H,(H2,18,19,20)/b16-3+
InChIKeyVBVVLGGZGPHVDE-HQYXKAPLSA-N
MW396.46 g/mol
LogP3.94
Rot. Bonds3

About 5-bromo-4-[(2E)-2-[(2,3,6-trichlorophenyl)methylidene]hydrazinyl]-1H-pyridazin-6-one

5-bromo-4-[(2E)-2-[(2,3,6-trichlorophenyl)methylidene]hydrazinyl]-1H-pyridazin-6-one (PubChem CID 7453676) has the molecular formula C11H6BrCl3N4O and a molecular weight of 396.46 g/mol. Its IUPAC name is 5-bromo-4-[(2E)-2-[(2,3,6-trichlorophenyl)methylidene]hydrazinyl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-bromo-4-[(2E)-2-[(2,3,6-trichlorophenyl)methylidene]hydrazinyl]-1H-pyridazin-6-one
PubChem CID7453676
Molecular FormulaC11H6BrCl3N4O
Molecular Weight396.46 g/mol
Exact Mass393.88
IUPAC Name5-bromo-4-[(2E)-2-[(2,3,6-trichlorophenyl)methylidene]hydrazinyl]-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(N/N=C/c2c(Cl)ccc(Cl)c2Cl)c1Br
InChIInChI=1S/C11H6BrCl3N4O/c12-9-8(4-17-19-11(9)20)18-16-3-5-6(13)1-2-7(14)10(5)15/h1-4H,(H2,18,19,20)/b16-3+
InChIKeyVBVVLGGZGPHVDE-HQYXKAPLSA-N
XLogP3.94
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[(2E)-2-[(2,3,6-trichlorophenyl)methylidene]hydrazinyl]-1H-pyridazin-6-one?
The IUPAC name of 5-bromo-4-[(2E)-2-[(2,3,6-trichlorophenyl)methylidene]hydrazinyl]-1H-pyridazin-6-one (CID 7453676) is 5-bromo-4-[(2E)-2-[(2,3,6-trichlorophenyl)methylidene]hydrazinyl]-1H-pyridazin-6-one.
What is the SMILES notation for 5-bromo-4-[(2E)-2-[(2,3,6-trichlorophenyl)methylidene]hydrazinyl]-1H-pyridazin-6-one?
The canonical SMILES for 5-bromo-4-[(2E)-2-[(2,3,6-trichlorophenyl)methylidene]hydrazinyl]-1H-pyridazin-6-one is O=c1[nH]ncc(N/N=C/c2c(Cl)ccc(Cl)c2Cl)c1Br.
What is the InChIKey of 5-bromo-4-[(2E)-2-[(2,3,6-trichlorophenyl)methylidene]hydrazinyl]-1H-pyridazin-6-one?
The InChIKey is VBVVLGGZGPHVDE-HQYXKAPLSA-N. The full InChI is InChI=1S/C11H6BrCl3N4O/c12-9-8(4-17-19-11(9)20)18-16-3-5-6(13)1-2-7(14)10(5)15/h1-4H,(H2,18,19,20)/b16-3+.
What are the key properties of 5-bromo-4-[(2E)-2-[(2,3,6-trichlorophenyl)methylidene]hydrazinyl]-1H-pyridazin-6-one?
5-bromo-4-[(2E)-2-[(2,3,6-trichlorophenyl)methylidene]hydrazinyl]-1H-pyridazin-6-one has a molecular weight of 396.46 g/mol, XLogP of 3.94, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[(2E)-2-[(2,3,6-trichlorophenyl)methylidene]hydrazinyl]-1H-pyridazin-6-one is sourced from PubChem (CID 7453676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).