4-[5-(6-bromopyridazin-3-yl)oxy-2-methylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione

C20H21BrN2O4 — CID 90771541

IUPAC4-[5-(6-bromopyridazin-3-yl)oxy-2-methylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione
SMILESCc1ccc(Oc2ccc(Br)nn2)cc1C1C(=O)C(C)(C)OC(C)(C)C1=O
InChIInChI=1S/C20H21BrN2O4/c1-11-6-7-12(26-15-9-8-14(21)22-23-15)10-13(11)16-17(24)19(2,3)27-20(4,5)18(16)25/h6-10,16H,1-5H3
InChIKeyKBRCHRZMJYZCOM-UHFFFAOYSA-N
MW433.30 g/mol
LogP4.15
Rot. Bonds3

About 4-[5-(6-bromopyridazin-3-yl)oxy-2-methylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione

4-[5-(6-bromopyridazin-3-yl)oxy-2-methylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione (PubChem CID 90771541) has the molecular formula C20H21BrN2O4 and a molecular weight of 433.30 g/mol. Its IUPAC name is 4-[5-(6-bromopyridazin-3-yl)oxy-2-methylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione.

Molecular Properties

Compound Name4-[5-(6-bromopyridazin-3-yl)oxy-2-methylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione
PubChem CID90771541
Molecular FormulaC20H21BrN2O4
Molecular Weight433.30 g/mol
Exact Mass432.07
IUPAC Name4-[5-(6-bromopyridazin-3-yl)oxy-2-methylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione
SMILESCc1ccc(Oc2ccc(Br)nn2)cc1C1C(=O)C(C)(C)OC(C)(C)C1=O
InChIInChI=1S/C20H21BrN2O4/c1-11-6-7-12(26-15-9-8-14(21)22-23-15)10-13(11)16-17(24)19(2,3)27-20(4,5)18(16)25/h6-10,16H,1-5H3
InChIKeyKBRCHRZMJYZCOM-UHFFFAOYSA-N
XLogP4.15
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.30
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(6-bromopyridazin-3-yl)oxy-2-methylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione?
The IUPAC name of 4-[5-(6-bromopyridazin-3-yl)oxy-2-methylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione (CID 90771541) is 4-[5-(6-bromopyridazin-3-yl)oxy-2-methylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione.
What is the SMILES notation for 4-[5-(6-bromopyridazin-3-yl)oxy-2-methylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione?
The canonical SMILES for 4-[5-(6-bromopyridazin-3-yl)oxy-2-methylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione is Cc1ccc(Oc2ccc(Br)nn2)cc1C1C(=O)C(C)(C)OC(C)(C)C1=O.
What is the InChIKey of 4-[5-(6-bromopyridazin-3-yl)oxy-2-methylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione?
The InChIKey is KBRCHRZMJYZCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O4/c1-11-6-7-12(26-15-9-8-14(21)22-23-15)10-13(11)16-17(24)19(2,3)27-20(4,5)18(16)25/h6-10,16H,1-5H3.
What are the key properties of 4-[5-(6-bromopyridazin-3-yl)oxy-2-methylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione?
4-[5-(6-bromopyridazin-3-yl)oxy-2-methylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione has a molecular weight of 433.30 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(6-bromopyridazin-3-yl)oxy-2-methylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione is sourced from PubChem (CID 90771541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).