6-[2-hydroxy-2-(4-methylphenyl)ethenyl]-4H-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-one

C13H10N4O3 — CID 136882696

IUPAC6-[2-hydroxy-2-(4-methylphenyl)ethenyl]-4H-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-one
SMILESCc1ccc(C(O)=Cc2nc3nonc3[nH]c2=O)cc1
InChIInChI=1S/C13H10N4O3/c1-7-2-4-8(5-3-7)10(18)6-9-13(19)15-12-11(14-9)16-20-17-12/h2-6,18H,1H3,(H,15,17,19)
InChIKeyNUFMBYVLHSFTEB-UHFFFAOYSA-N
MW270.25 g/mol
LogP1.67
Rot. Bonds2

About 6-[2-hydroxy-2-(4-methylphenyl)ethenyl]-4H-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-one

6-[2-hydroxy-2-(4-methylphenyl)ethenyl]-4H-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-one (PubChem CID 136882696) has the molecular formula C13H10N4O3 and a molecular weight of 270.25 g/mol. Its IUPAC name is 6-[2-hydroxy-2-(4-methylphenyl)ethenyl]-4H-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-one.

Molecular Properties

Compound Name6-[2-hydroxy-2-(4-methylphenyl)ethenyl]-4H-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-one
PubChem CID136882696
Molecular FormulaC13H10N4O3
Molecular Weight270.25 g/mol
Exact Mass270.08
IUPAC Name6-[2-hydroxy-2-(4-methylphenyl)ethenyl]-4H-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-one
SMILESCc1ccc(C(O)=Cc2nc3nonc3[nH]c2=O)cc1
InChIInChI=1S/C13H10N4O3/c1-7-2-4-8(5-3-7)10(18)6-9-13(19)15-12-11(14-9)16-20-17-12/h2-6,18H,1H3,(H,15,17,19)
InChIKeyNUFMBYVLHSFTEB-UHFFFAOYSA-N
XLogP1.67
TPSA104.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-hydroxy-2-(4-methylphenyl)ethenyl]-4H-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-one?
The IUPAC name of 6-[2-hydroxy-2-(4-methylphenyl)ethenyl]-4H-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-one (CID 136882696) is 6-[2-hydroxy-2-(4-methylphenyl)ethenyl]-4H-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-one.
What is the SMILES notation for 6-[2-hydroxy-2-(4-methylphenyl)ethenyl]-4H-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-one?
The canonical SMILES for 6-[2-hydroxy-2-(4-methylphenyl)ethenyl]-4H-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-one is Cc1ccc(C(O)=Cc2nc3nonc3[nH]c2=O)cc1.
What is the InChIKey of 6-[2-hydroxy-2-(4-methylphenyl)ethenyl]-4H-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-one?
The InChIKey is NUFMBYVLHSFTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O3/c1-7-2-4-8(5-3-7)10(18)6-9-13(19)15-12-11(14-9)16-20-17-12/h2-6,18H,1H3,(H,15,17,19).
What are the key properties of 6-[2-hydroxy-2-(4-methylphenyl)ethenyl]-4H-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-one?
6-[2-hydroxy-2-(4-methylphenyl)ethenyl]-4H-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-one has a molecular weight of 270.25 g/mol, XLogP of 1.67, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-hydroxy-2-(4-methylphenyl)ethenyl]-4H-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-one is sourced from PubChem (CID 136882696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).