2-(3-bromophenyl)-5-chloro-4-(4-methoxyphenoxy)pyridazin-3-one

C17H12BrClN2O3 — CID 46846322

IUPAC2-(3-bromophenyl)-5-chloro-4-(4-methoxyphenoxy)pyridazin-3-one
SMILESCOc1ccc(Oc2c(Cl)cnn(-c3cccc(Br)c3)c2=O)cc1
InChIInChI=1S/C17H12BrClN2O3/c1-23-13-5-7-14(8-6-13)24-16-15(19)10-20-21(17(16)22)12-4-2-3-11(18)9-12/h2-10H,1H3
InChIKeyGRPVTJDDAPLORN-UHFFFAOYSA-N
MW407.65 g/mol
LogP4.45
Rot. Bonds4

About 2-(3-bromophenyl)-5-chloro-4-(4-methoxyphenoxy)pyridazin-3-one

2-(3-bromophenyl)-5-chloro-4-(4-methoxyphenoxy)pyridazin-3-one (PubChem CID 46846322) has the molecular formula C17H12BrClN2O3 and a molecular weight of 407.65 g/mol. Its IUPAC name is 2-(3-bromophenyl)-5-chloro-4-(4-methoxyphenoxy)pyridazin-3-one.

Molecular Properties

Compound Name2-(3-bromophenyl)-5-chloro-4-(4-methoxyphenoxy)pyridazin-3-one
PubChem CID46846322
Molecular FormulaC17H12BrClN2O3
Molecular Weight407.65 g/mol
Exact Mass405.97
IUPAC Name2-(3-bromophenyl)-5-chloro-4-(4-methoxyphenoxy)pyridazin-3-one
SMILESCOc1ccc(Oc2c(Cl)cnn(-c3cccc(Br)c3)c2=O)cc1
InChIInChI=1S/C17H12BrClN2O3/c1-23-13-5-7-14(8-6-13)24-16-15(19)10-20-21(17(16)22)12-4-2-3-11(18)9-12/h2-10H,1H3
InChIKeyGRPVTJDDAPLORN-UHFFFAOYSA-N
XLogP4.45
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.65
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-5-chloro-4-(4-methoxyphenoxy)pyridazin-3-one?
The IUPAC name of 2-(3-bromophenyl)-5-chloro-4-(4-methoxyphenoxy)pyridazin-3-one (CID 46846322) is 2-(3-bromophenyl)-5-chloro-4-(4-methoxyphenoxy)pyridazin-3-one.
What is the SMILES notation for 2-(3-bromophenyl)-5-chloro-4-(4-methoxyphenoxy)pyridazin-3-one?
The canonical SMILES for 2-(3-bromophenyl)-5-chloro-4-(4-methoxyphenoxy)pyridazin-3-one is COc1ccc(Oc2c(Cl)cnn(-c3cccc(Br)c3)c2=O)cc1.
What is the InChIKey of 2-(3-bromophenyl)-5-chloro-4-(4-methoxyphenoxy)pyridazin-3-one?
The InChIKey is GRPVTJDDAPLORN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrClN2O3/c1-23-13-5-7-14(8-6-13)24-16-15(19)10-20-21(17(16)22)12-4-2-3-11(18)9-12/h2-10H,1H3.
What are the key properties of 2-(3-bromophenyl)-5-chloro-4-(4-methoxyphenoxy)pyridazin-3-one?
2-(3-bromophenyl)-5-chloro-4-(4-methoxyphenoxy)pyridazin-3-one has a molecular weight of 407.65 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-5-chloro-4-(4-methoxyphenoxy)pyridazin-3-one is sourced from PubChem (CID 46846322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).