7-bromo-3-phenyl-5H-[1,2]oxazolo[4,5-d]pyridazin-4-one

C11H6BrN3O2 — CID 121223055

IUPAC7-bromo-3-phenyl-5H-[1,2]oxazolo[4,5-d]pyridazin-4-one
SMILESO=c1[nH]nc(Br)c2onc(-c3ccccc3)c12
InChIInChI=1S/C11H6BrN3O2/c12-10-9-7(11(16)14-13-10)8(15-17-9)6-4-2-1-3-5-6/h1-5H,(H,14,16)
InChIKeyDLXVNMVXWCYQJJ-UHFFFAOYSA-N
MW292.09 g/mol
LogP2.34
Rot. Bonds1

About 7-bromo-3-phenyl-5H-[1,2]oxazolo[4,5-d]pyridazin-4-one

7-bromo-3-phenyl-5H-[1,2]oxazolo[4,5-d]pyridazin-4-one (PubChem CID 121223055) has the molecular formula C11H6BrN3O2 and a molecular weight of 292.09 g/mol. Its IUPAC name is 7-bromo-3-phenyl-5H-[1,2]oxazolo[4,5-d]pyridazin-4-one.

Molecular Properties

Compound Name7-bromo-3-phenyl-5H-[1,2]oxazolo[4,5-d]pyridazin-4-one
PubChem CID121223055
Molecular FormulaC11H6BrN3O2
Molecular Weight292.09 g/mol
Exact Mass290.96
IUPAC Name7-bromo-3-phenyl-5H-[1,2]oxazolo[4,5-d]pyridazin-4-one
SMILESO=c1[nH]nc(Br)c2onc(-c3ccccc3)c12
InChIInChI=1S/C11H6BrN3O2/c12-10-9-7(11(16)14-13-10)8(15-17-9)6-4-2-1-3-5-6/h1-5H,(H,14,16)
InChIKeyDLXVNMVXWCYQJJ-UHFFFAOYSA-N
XLogP2.34
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.09
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-phenyl-5H-[1,2]oxazolo[4,5-d]pyridazin-4-one?
The IUPAC name of 7-bromo-3-phenyl-5H-[1,2]oxazolo[4,5-d]pyridazin-4-one (CID 121223055) is 7-bromo-3-phenyl-5H-[1,2]oxazolo[4,5-d]pyridazin-4-one.
What is the SMILES notation for 7-bromo-3-phenyl-5H-[1,2]oxazolo[4,5-d]pyridazin-4-one?
The canonical SMILES for 7-bromo-3-phenyl-5H-[1,2]oxazolo[4,5-d]pyridazin-4-one is O=c1[nH]nc(Br)c2onc(-c3ccccc3)c12.
What is the InChIKey of 7-bromo-3-phenyl-5H-[1,2]oxazolo[4,5-d]pyridazin-4-one?
The InChIKey is DLXVNMVXWCYQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrN3O2/c12-10-9-7(11(16)14-13-10)8(15-17-9)6-4-2-1-3-5-6/h1-5H,(H,14,16).
What are the key properties of 7-bromo-3-phenyl-5H-[1,2]oxazolo[4,5-d]pyridazin-4-one?
7-bromo-3-phenyl-5H-[1,2]oxazolo[4,5-d]pyridazin-4-one has a molecular weight of 292.09 g/mol, XLogP of 2.34, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-phenyl-5H-[1,2]oxazolo[4,5-d]pyridazin-4-one is sourced from PubChem (CID 121223055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).