8-(4-bromo-3-methylphenyl)-5-fluoro-[1,2,4]oxadiazolo[4,3-a]pyrimidine-3,7-dione

C12H7BrFN3O3 — CID 56608706

IUPAC8-(4-bromo-3-methylphenyl)-5-fluoro-[1,2,4]oxadiazolo[4,3-a]pyrimidine-3,7-dione
SMILESCc1cc(-n2c(=O)cc(F)n3c(=O)onc23)ccc1Br
InChIInChI=1S/C12H7BrFN3O3/c1-6-4-7(2-3-8(6)13)16-10(18)5-9(14)17-11(16)15-20-12(17)19/h2-5H,1H3
InChIKeyFVCRPXKOYYENQA-UHFFFAOYSA-N
MW340.11 g/mol
LogP1.65
Rot. Bonds1

About 8-(4-bromo-3-methylphenyl)-5-fluoro-[1,2,4]oxadiazolo[4,3-a]pyrimidine-3,7-dione

8-(4-bromo-3-methylphenyl)-5-fluoro-[1,2,4]oxadiazolo[4,3-a]pyrimidine-3,7-dione (PubChem CID 56608706) has the molecular formula C12H7BrFN3O3 and a molecular weight of 340.11 g/mol. Its IUPAC name is 8-(4-bromo-3-methylphenyl)-5-fluoro-[1,2,4]oxadiazolo[4,3-a]pyrimidine-3,7-dione.

Molecular Properties

Compound Name8-(4-bromo-3-methylphenyl)-5-fluoro-[1,2,4]oxadiazolo[4,3-a]pyrimidine-3,7-dione
PubChem CID56608706
Molecular FormulaC12H7BrFN3O3
Molecular Weight340.11 g/mol
Exact Mass338.97
IUPAC Name8-(4-bromo-3-methylphenyl)-5-fluoro-[1,2,4]oxadiazolo[4,3-a]pyrimidine-3,7-dione
SMILESCc1cc(-n2c(=O)cc(F)n3c(=O)onc23)ccc1Br
InChIInChI=1S/C12H7BrFN3O3/c1-6-4-7(2-3-8(6)13)16-10(18)5-9(14)17-11(16)15-20-12(17)19/h2-5H,1H3
InChIKeyFVCRPXKOYYENQA-UHFFFAOYSA-N
XLogP1.65
TPSA69.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.11
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-(4-bromo-3-methylphenyl)-5-fluoro-[1,2,4]oxadiazolo[4,3-a]pyrimidine-3,7-dione?
The IUPAC name of 8-(4-bromo-3-methylphenyl)-5-fluoro-[1,2,4]oxadiazolo[4,3-a]pyrimidine-3,7-dione (CID 56608706) is 8-(4-bromo-3-methylphenyl)-5-fluoro-[1,2,4]oxadiazolo[4,3-a]pyrimidine-3,7-dione.
What is the SMILES notation for 8-(4-bromo-3-methylphenyl)-5-fluoro-[1,2,4]oxadiazolo[4,3-a]pyrimidine-3,7-dione?
The canonical SMILES for 8-(4-bromo-3-methylphenyl)-5-fluoro-[1,2,4]oxadiazolo[4,3-a]pyrimidine-3,7-dione is Cc1cc(-n2c(=O)cc(F)n3c(=O)onc23)ccc1Br.
What is the InChIKey of 8-(4-bromo-3-methylphenyl)-5-fluoro-[1,2,4]oxadiazolo[4,3-a]pyrimidine-3,7-dione?
The InChIKey is FVCRPXKOYYENQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrFN3O3/c1-6-4-7(2-3-8(6)13)16-10(18)5-9(14)17-11(16)15-20-12(17)19/h2-5H,1H3.
What are the key properties of 8-(4-bromo-3-methylphenyl)-5-fluoro-[1,2,4]oxadiazolo[4,3-a]pyrimidine-3,7-dione?
8-(4-bromo-3-methylphenyl)-5-fluoro-[1,2,4]oxadiazolo[4,3-a]pyrimidine-3,7-dione has a molecular weight of 340.11 g/mol, XLogP of 1.65, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-bromo-3-methylphenyl)-5-fluoro-[1,2,4]oxadiazolo[4,3-a]pyrimidine-3,7-dione is sourced from PubChem (CID 56608706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).