3-methyl-4-phenyl-6H-[1,2]oxazolo[3,4-d]pyridazin-7-one

C12H9N3O2 — CID 28482

IUPAC3-methyl-4-phenyl-6H-[1,2]oxazolo[3,4-d]pyridazin-7-one
SMILESCc1onc2c(=O)[nH]nc(-c3ccccc3)c12
InChIInChI=1S/C12H9N3O2/c1-7-9-10(8-5-3-2-4-6-8)13-14-12(16)11(9)15-17-7/h2-6H,1H3,(H,14,16)
InChIKeyYUQZAUWIHXYWKC-UHFFFAOYSA-N
MW227.22 g/mol
LogP1.89
Rot. Bonds1

About 3-methyl-4-phenyl-6H-[1,2]oxazolo[3,4-d]pyridazin-7-one

3-methyl-4-phenyl-6H-[1,2]oxazolo[3,4-d]pyridazin-7-one (PubChem CID 28482) has the molecular formula C12H9N3O2 and a molecular weight of 227.22 g/mol. Its IUPAC name is 3-methyl-4-phenyl-6H-[1,2]oxazolo[3,4-d]pyridazin-7-one.

Molecular Properties

Compound Name3-methyl-4-phenyl-6H-[1,2]oxazolo[3,4-d]pyridazin-7-one
PubChem CID28482
Molecular FormulaC12H9N3O2
Molecular Weight227.22 g/mol
Exact Mass227.07
IUPAC Name3-methyl-4-phenyl-6H-[1,2]oxazolo[3,4-d]pyridazin-7-one
SMILESCc1onc2c(=O)[nH]nc(-c3ccccc3)c12
InChIInChI=1S/C12H9N3O2/c1-7-9-10(8-5-3-2-4-6-8)13-14-12(16)11(9)15-17-7/h2-6H,1H3,(H,14,16)
InChIKeyYUQZAUWIHXYWKC-UHFFFAOYSA-N
XLogP1.89
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-phenyl-6H-[1,2]oxazolo[3,4-d]pyridazin-7-one?
The IUPAC name of 3-methyl-4-phenyl-6H-[1,2]oxazolo[3,4-d]pyridazin-7-one (CID 28482) is 3-methyl-4-phenyl-6H-[1,2]oxazolo[3,4-d]pyridazin-7-one.
What is the SMILES notation for 3-methyl-4-phenyl-6H-[1,2]oxazolo[3,4-d]pyridazin-7-one?
The canonical SMILES for 3-methyl-4-phenyl-6H-[1,2]oxazolo[3,4-d]pyridazin-7-one is Cc1onc2c(=O)[nH]nc(-c3ccccc3)c12.
What is the InChIKey of 3-methyl-4-phenyl-6H-[1,2]oxazolo[3,4-d]pyridazin-7-one?
The InChIKey is YUQZAUWIHXYWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O2/c1-7-9-10(8-5-3-2-4-6-8)13-14-12(16)11(9)15-17-7/h2-6H,1H3,(H,14,16).
What are the key properties of 3-methyl-4-phenyl-6H-[1,2]oxazolo[3,4-d]pyridazin-7-one?
3-methyl-4-phenyl-6H-[1,2]oxazolo[3,4-d]pyridazin-7-one has a molecular weight of 227.22 g/mol, XLogP of 1.89, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-phenyl-6H-[1,2]oxazolo[3,4-d]pyridazin-7-one is sourced from PubChem (CID 28482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).