5-azido-4-(4-bromophenoxy)-2-(4-chlorophenyl)pyridazin-3-one

C16H9BrClN5O2 — CID 58585208

IUPAC5-azido-4-(4-bromophenoxy)-2-(4-chlorophenyl)pyridazin-3-one
SMILES[N-]=[N+]=Nc1cnn(-c2ccc(Cl)cc2)c(=O)c1Oc1ccc(Br)cc1
InChIInChI=1S/C16H9BrClN5O2/c17-10-1-7-13(8-2-10)25-15-14(21-22-19)9-20-23(16(15)24)12-5-3-11(18)4-6-12/h1-9H
InChIKeyRNPUHCOSMLMHKF-UHFFFAOYSA-N
MW418.64 g/mol
LogP5.38
Rot. Bonds4

About 5-azido-4-(4-bromophenoxy)-2-(4-chlorophenyl)pyridazin-3-one

5-azido-4-(4-bromophenoxy)-2-(4-chlorophenyl)pyridazin-3-one (PubChem CID 58585208) has the molecular formula C16H9BrClN5O2 and a molecular weight of 418.64 g/mol. Its IUPAC name is 5-azido-4-(4-bromophenoxy)-2-(4-chlorophenyl)pyridazin-3-one.

Molecular Properties

Compound Name5-azido-4-(4-bromophenoxy)-2-(4-chlorophenyl)pyridazin-3-one
PubChem CID58585208
Molecular FormulaC16H9BrClN5O2
Molecular Weight418.64 g/mol
Exact Mass416.96
IUPAC Name5-azido-4-(4-bromophenoxy)-2-(4-chlorophenyl)pyridazin-3-one
SMILES[N-]=[N+]=Nc1cnn(-c2ccc(Cl)cc2)c(=O)c1Oc1ccc(Br)cc1
InChIInChI=1S/C16H9BrClN5O2/c17-10-1-7-13(8-2-10)25-15-14(21-22-19)9-20-23(16(15)24)12-5-3-11(18)4-6-12/h1-9H
InChIKeyRNPUHCOSMLMHKF-UHFFFAOYSA-N
XLogP5.38
TPSA92.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.64
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-azido-4-(4-bromophenoxy)-2-(4-chlorophenyl)pyridazin-3-one?
The IUPAC name of 5-azido-4-(4-bromophenoxy)-2-(4-chlorophenyl)pyridazin-3-one (CID 58585208) is 5-azido-4-(4-bromophenoxy)-2-(4-chlorophenyl)pyridazin-3-one.
What is the SMILES notation for 5-azido-4-(4-bromophenoxy)-2-(4-chlorophenyl)pyridazin-3-one?
The canonical SMILES for 5-azido-4-(4-bromophenoxy)-2-(4-chlorophenyl)pyridazin-3-one is [N-]=[N+]=Nc1cnn(-c2ccc(Cl)cc2)c(=O)c1Oc1ccc(Br)cc1.
What is the InChIKey of 5-azido-4-(4-bromophenoxy)-2-(4-chlorophenyl)pyridazin-3-one?
The InChIKey is RNPUHCOSMLMHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrClN5O2/c17-10-1-7-13(8-2-10)25-15-14(21-22-19)9-20-23(16(15)24)12-5-3-11(18)4-6-12/h1-9H.
What are the key properties of 5-azido-4-(4-bromophenoxy)-2-(4-chlorophenyl)pyridazin-3-one?
5-azido-4-(4-bromophenoxy)-2-(4-chlorophenyl)pyridazin-3-one has a molecular weight of 418.64 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-azido-4-(4-bromophenoxy)-2-(4-chlorophenyl)pyridazin-3-one is sourced from PubChem (CID 58585208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).