methyl 3-(8-bromoimidazo[1,2-b]pyridazin-6-yl)benzoate

C14H10BrN3O2 — CID 86682703

IUPACmethyl 3-(8-bromoimidazo[1,2-b]pyridazin-6-yl)benzoate
SMILESCOC(=O)c1cccc(-c2cc(Br)c3nccn3n2)c1
InChIInChI=1S/C14H10BrN3O2/c1-20-14(19)10-4-2-3-9(7-10)12-8-11(15)13-16-5-6-18(13)17-12/h2-8H,1H3
InChIKeyIGMDRACBITWWJH-UHFFFAOYSA-N
MW332.16 g/mol
LogP2.95
Rot. Bonds2

About methyl 3-(8-bromoimidazo[1,2-b]pyridazin-6-yl)benzoate

methyl 3-(8-bromoimidazo[1,2-b]pyridazin-6-yl)benzoate (PubChem CID 86682703) has the molecular formula C14H10BrN3O2 and a molecular weight of 332.16 g/mol. Its IUPAC name is methyl 3-(8-bromoimidazo[1,2-b]pyridazin-6-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-(8-bromoimidazo[1,2-b]pyridazin-6-yl)benzoate
PubChem CID86682703
Molecular FormulaC14H10BrN3O2
Molecular Weight332.16 g/mol
Exact Mass331.00
IUPAC Namemethyl 3-(8-bromoimidazo[1,2-b]pyridazin-6-yl)benzoate
SMILESCOC(=O)c1cccc(-c2cc(Br)c3nccn3n2)c1
InChIInChI=1S/C14H10BrN3O2/c1-20-14(19)10-4-2-3-9(7-10)12-8-11(15)13-16-5-6-18(13)17-12/h2-8H,1H3
InChIKeyIGMDRACBITWWJH-UHFFFAOYSA-N
XLogP2.95
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.16
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(8-bromoimidazo[1,2-b]pyridazin-6-yl)benzoate?
The IUPAC name of methyl 3-(8-bromoimidazo[1,2-b]pyridazin-6-yl)benzoate (CID 86682703) is methyl 3-(8-bromoimidazo[1,2-b]pyridazin-6-yl)benzoate.
What is the SMILES notation for methyl 3-(8-bromoimidazo[1,2-b]pyridazin-6-yl)benzoate?
The canonical SMILES for methyl 3-(8-bromoimidazo[1,2-b]pyridazin-6-yl)benzoate is COC(=O)c1cccc(-c2cc(Br)c3nccn3n2)c1.
What is the InChIKey of methyl 3-(8-bromoimidazo[1,2-b]pyridazin-6-yl)benzoate?
The InChIKey is IGMDRACBITWWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrN3O2/c1-20-14(19)10-4-2-3-9(7-10)12-8-11(15)13-16-5-6-18(13)17-12/h2-8H,1H3.
What are the key properties of methyl 3-(8-bromoimidazo[1,2-b]pyridazin-6-yl)benzoate?
methyl 3-(8-bromoimidazo[1,2-b]pyridazin-6-yl)benzoate has a molecular weight of 332.16 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(8-bromoimidazo[1,2-b]pyridazin-6-yl)benzoate is sourced from PubChem (CID 86682703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).