4-[(5-bromo-2-hydroxy-1-phenylindol-3-yl)diazenyl]-5-chloro-1H-pyridazin-6-one

C18H11BrClN5O2 — CID 155551056

IUPAC4-[(5-bromo-2-hydroxy-1-phenylindol-3-yl)diazenyl]-5-chloro-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(/N=N/c2c(O)n(-c3ccccc3)c3ccc(Br)cc23)c1Cl
InChIInChI=1S/C18H11BrClN5O2/c19-10-6-7-14-12(8-10)16(18(27)25(14)11-4-2-1-3-5-11)23-22-13-9-21-24-17(26)15(13)20/h1-9,27H,(H,24,26)/b23-22+
InChIKeyGQERFWUDZKSVPT-GHVJWSGMSA-N
MW444.68 g/mol
LogP5.25
Rot. Bonds3

About 4-[(5-bromo-2-hydroxy-1-phenylindol-3-yl)diazenyl]-5-chloro-1H-pyridazin-6-one

4-[(5-bromo-2-hydroxy-1-phenylindol-3-yl)diazenyl]-5-chloro-1H-pyridazin-6-one (PubChem CID 155551056) has the molecular formula C18H11BrClN5O2 and a molecular weight of 444.68 g/mol. Its IUPAC name is 4-[(5-bromo-2-hydroxy-1-phenylindol-3-yl)diazenyl]-5-chloro-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-[(5-bromo-2-hydroxy-1-phenylindol-3-yl)diazenyl]-5-chloro-1H-pyridazin-6-one
PubChem CID155551056
Molecular FormulaC18H11BrClN5O2
Molecular Weight444.68 g/mol
Exact Mass442.98
IUPAC Name4-[(5-bromo-2-hydroxy-1-phenylindol-3-yl)diazenyl]-5-chloro-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(/N=N/c2c(O)n(-c3ccccc3)c3ccc(Br)cc23)c1Cl
InChIInChI=1S/C18H11BrClN5O2/c19-10-6-7-14-12(8-10)16(18(27)25(14)11-4-2-1-3-5-11)23-22-13-9-21-24-17(26)15(13)20/h1-9,27H,(H,24,26)/b23-22+
InChIKeyGQERFWUDZKSVPT-GHVJWSGMSA-N
XLogP5.25
TPSA95.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.68
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2-hydroxy-1-phenylindol-3-yl)diazenyl]-5-chloro-1H-pyridazin-6-one?
The IUPAC name of 4-[(5-bromo-2-hydroxy-1-phenylindol-3-yl)diazenyl]-5-chloro-1H-pyridazin-6-one (CID 155551056) is 4-[(5-bromo-2-hydroxy-1-phenylindol-3-yl)diazenyl]-5-chloro-1H-pyridazin-6-one.
What is the SMILES notation for 4-[(5-bromo-2-hydroxy-1-phenylindol-3-yl)diazenyl]-5-chloro-1H-pyridazin-6-one?
The canonical SMILES for 4-[(5-bromo-2-hydroxy-1-phenylindol-3-yl)diazenyl]-5-chloro-1H-pyridazin-6-one is O=c1[nH]ncc(/N=N/c2c(O)n(-c3ccccc3)c3ccc(Br)cc23)c1Cl.
What is the InChIKey of 4-[(5-bromo-2-hydroxy-1-phenylindol-3-yl)diazenyl]-5-chloro-1H-pyridazin-6-one?
The InChIKey is GQERFWUDZKSVPT-GHVJWSGMSA-N. The full InChI is InChI=1S/C18H11BrClN5O2/c19-10-6-7-14-12(8-10)16(18(27)25(14)11-4-2-1-3-5-11)23-22-13-9-21-24-17(26)15(13)20/h1-9,27H,(H,24,26)/b23-22+.
What are the key properties of 4-[(5-bromo-2-hydroxy-1-phenylindol-3-yl)diazenyl]-5-chloro-1H-pyridazin-6-one?
4-[(5-bromo-2-hydroxy-1-phenylindol-3-yl)diazenyl]-5-chloro-1H-pyridazin-6-one has a molecular weight of 444.68 g/mol, XLogP of 5.25, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2-hydroxy-1-phenylindol-3-yl)diazenyl]-5-chloro-1H-pyridazin-6-one is sourced from PubChem (CID 155551056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).