3-[2-(3,4-dichlorophenyl)ethenyl]-4,6-dimethyl-[1,2]oxazolo[3,4-d]pyridazin-7-one

C15H11Cl2N3O2 — CID 2801199

IUPAC3-[2-(3,4-dichlorophenyl)ethenyl]-4,6-dimethyl-[1,2]oxazolo[3,4-d]pyridazin-7-one
SMILESCc1nn(C)c(=O)c2noc(C=Cc3ccc(Cl)c(Cl)c3)c12
InChIInChI=1S/C15H11Cl2N3O2/c1-8-13-12(22-19-14(13)15(21)20(2)18-8)6-4-9-3-5-10(16)11(17)7-9/h3-7H,1-2H3
InChIKeyPVQAYSJROCUXLM-UHFFFAOYSA-N
MW336.18 g/mol
LogP3.71
Rot. Bonds2

About 3-[2-(3,4-dichlorophenyl)ethenyl]-4,6-dimethyl-[1,2]oxazolo[3,4-d]pyridazin-7-one

3-[2-(3,4-dichlorophenyl)ethenyl]-4,6-dimethyl-[1,2]oxazolo[3,4-d]pyridazin-7-one (PubChem CID 2801199) has the molecular formula C15H11Cl2N3O2 and a molecular weight of 336.18 g/mol. Its IUPAC name is 3-[2-(3,4-dichlorophenyl)ethenyl]-4,6-dimethyl-[1,2]oxazolo[3,4-d]pyridazin-7-one.

Molecular Properties

Compound Name3-[2-(3,4-dichlorophenyl)ethenyl]-4,6-dimethyl-[1,2]oxazolo[3,4-d]pyridazin-7-one
PubChem CID2801199
Molecular FormulaC15H11Cl2N3O2
Molecular Weight336.18 g/mol
Exact Mass335.02
IUPAC Name3-[2-(3,4-dichlorophenyl)ethenyl]-4,6-dimethyl-[1,2]oxazolo[3,4-d]pyridazin-7-one
SMILESCc1nn(C)c(=O)c2noc(C=Cc3ccc(Cl)c(Cl)c3)c12
InChIInChI=1S/C15H11Cl2N3O2/c1-8-13-12(22-19-14(13)15(21)20(2)18-8)6-4-9-3-5-10(16)11(17)7-9/h3-7H,1-2H3
InChIKeyPVQAYSJROCUXLM-UHFFFAOYSA-N
XLogP3.71
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.18
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dichlorophenyl)ethenyl]-4,6-dimethyl-[1,2]oxazolo[3,4-d]pyridazin-7-one?
The IUPAC name of 3-[2-(3,4-dichlorophenyl)ethenyl]-4,6-dimethyl-[1,2]oxazolo[3,4-d]pyridazin-7-one (CID 2801199) is 3-[2-(3,4-dichlorophenyl)ethenyl]-4,6-dimethyl-[1,2]oxazolo[3,4-d]pyridazin-7-one.
What is the SMILES notation for 3-[2-(3,4-dichlorophenyl)ethenyl]-4,6-dimethyl-[1,2]oxazolo[3,4-d]pyridazin-7-one?
The canonical SMILES for 3-[2-(3,4-dichlorophenyl)ethenyl]-4,6-dimethyl-[1,2]oxazolo[3,4-d]pyridazin-7-one is Cc1nn(C)c(=O)c2noc(C=Cc3ccc(Cl)c(Cl)c3)c12.
What is the InChIKey of 3-[2-(3,4-dichlorophenyl)ethenyl]-4,6-dimethyl-[1,2]oxazolo[3,4-d]pyridazin-7-one?
The InChIKey is PVQAYSJROCUXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2N3O2/c1-8-13-12(22-19-14(13)15(21)20(2)18-8)6-4-9-3-5-10(16)11(17)7-9/h3-7H,1-2H3.
What are the key properties of 3-[2-(3,4-dichlorophenyl)ethenyl]-4,6-dimethyl-[1,2]oxazolo[3,4-d]pyridazin-7-one?
3-[2-(3,4-dichlorophenyl)ethenyl]-4,6-dimethyl-[1,2]oxazolo[3,4-d]pyridazin-7-one has a molecular weight of 336.18 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dichlorophenyl)ethenyl]-4,6-dimethyl-[1,2]oxazolo[3,4-d]pyridazin-7-one is sourced from PubChem (CID 2801199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).