3-(2,6-dimethylphenyl)-5,7-dimethyl-3a,7a-dihydro-[1,2]oxazolo[4,5-d]pyridazin-4-one

C15H17N3O2 — CID 5304280

IUPAC3-(2,6-dimethylphenyl)-5,7-dimethyl-3a,7a-dihydro-[1,2]oxazolo[4,5-d]pyridazin-4-one
SMILESCC1=NN(C)C(=O)C2C(c3c(C)cccc3C)=NOC12
InChIInChI=1S/C15H17N3O2/c1-8-6-5-7-9(2)11(8)13-12-14(20-17-13)10(3)16-18(4)15(12)19/h5-7,12,14H,1-4H3
InChIKeyXCFVUNVIAYIKRV-UHFFFAOYSA-N
MW271.32 g/mol
LogP1.87
Rot. Bonds1

About 3-(2,6-dimethylphenyl)-5,7-dimethyl-3a,7a-dihydro-[1,2]oxazolo[4,5-d]pyridazin-4-one

3-(2,6-dimethylphenyl)-5,7-dimethyl-3a,7a-dihydro-[1,2]oxazolo[4,5-d]pyridazin-4-one (PubChem CID 5304280) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is 3-(2,6-dimethylphenyl)-5,7-dimethyl-3a,7a-dihydro-[1,2]oxazolo[4,5-d]pyridazin-4-one.

Molecular Properties

Compound Name3-(2,6-dimethylphenyl)-5,7-dimethyl-3a,7a-dihydro-[1,2]oxazolo[4,5-d]pyridazin-4-one
PubChem CID5304280
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Name3-(2,6-dimethylphenyl)-5,7-dimethyl-3a,7a-dihydro-[1,2]oxazolo[4,5-d]pyridazin-4-one
SMILESCC1=NN(C)C(=O)C2C(c3c(C)cccc3C)=NOC12
InChIInChI=1S/C15H17N3O2/c1-8-6-5-7-9(2)11(8)13-12-14(20-17-13)10(3)16-18(4)15(12)19/h5-7,12,14H,1-4H3
InChIKeyXCFVUNVIAYIKRV-UHFFFAOYSA-N
XLogP1.87
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethylphenyl)-5,7-dimethyl-3a,7a-dihydro-[1,2]oxazolo[4,5-d]pyridazin-4-one?
The IUPAC name of 3-(2,6-dimethylphenyl)-5,7-dimethyl-3a,7a-dihydro-[1,2]oxazolo[4,5-d]pyridazin-4-one (CID 5304280) is 3-(2,6-dimethylphenyl)-5,7-dimethyl-3a,7a-dihydro-[1,2]oxazolo[4,5-d]pyridazin-4-one.
What is the SMILES notation for 3-(2,6-dimethylphenyl)-5,7-dimethyl-3a,7a-dihydro-[1,2]oxazolo[4,5-d]pyridazin-4-one?
The canonical SMILES for 3-(2,6-dimethylphenyl)-5,7-dimethyl-3a,7a-dihydro-[1,2]oxazolo[4,5-d]pyridazin-4-one is CC1=NN(C)C(=O)C2C(c3c(C)cccc3C)=NOC12.
What is the InChIKey of 3-(2,6-dimethylphenyl)-5,7-dimethyl-3a,7a-dihydro-[1,2]oxazolo[4,5-d]pyridazin-4-one?
The InChIKey is XCFVUNVIAYIKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-8-6-5-7-9(2)11(8)13-12-14(20-17-13)10(3)16-18(4)15(12)19/h5-7,12,14H,1-4H3.
What are the key properties of 3-(2,6-dimethylphenyl)-5,7-dimethyl-3a,7a-dihydro-[1,2]oxazolo[4,5-d]pyridazin-4-one?
3-(2,6-dimethylphenyl)-5,7-dimethyl-3a,7a-dihydro-[1,2]oxazolo[4,5-d]pyridazin-4-one has a molecular weight of 271.32 g/mol, XLogP of 1.87, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethylphenyl)-5,7-dimethyl-3a,7a-dihydro-[1,2]oxazolo[4,5-d]pyridazin-4-one is sourced from PubChem (CID 5304280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).