3-bromo-5-[4-(6-methylpyridazin-3-yl)oxyphenyl]-4,5-dihydro-1,2-oxazole

C14H12BrN3O2 — CID 58126420

IUPAC3-bromo-5-[4-(6-methylpyridazin-3-yl)oxyphenyl]-4,5-dihydro-1,2-oxazole
SMILESCc1ccc(Oc2ccc(C3CC(Br)=NO3)cc2)nn1
InChIInChI=1S/C14H12BrN3O2/c1-9-2-7-14(17-16-9)19-11-5-3-10(4-6-11)12-8-13(15)18-20-12/h2-7,12H,8H2,1H3
InChIKeyFFXWIQWJMTULEI-UHFFFAOYSA-N
MW334.17 g/mol
LogP3.75
Rot. Bonds3

About 3-bromo-5-[4-(6-methylpyridazin-3-yl)oxyphenyl]-4,5-dihydro-1,2-oxazole

3-bromo-5-[4-(6-methylpyridazin-3-yl)oxyphenyl]-4,5-dihydro-1,2-oxazole (PubChem CID 58126420) has the molecular formula C14H12BrN3O2 and a molecular weight of 334.17 g/mol. Its IUPAC name is 3-bromo-5-[4-(6-methylpyridazin-3-yl)oxyphenyl]-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name3-bromo-5-[4-(6-methylpyridazin-3-yl)oxyphenyl]-4,5-dihydro-1,2-oxazole
PubChem CID58126420
Molecular FormulaC14H12BrN3O2
Molecular Weight334.17 g/mol
Exact Mass333.01
IUPAC Name3-bromo-5-[4-(6-methylpyridazin-3-yl)oxyphenyl]-4,5-dihydro-1,2-oxazole
SMILESCc1ccc(Oc2ccc(C3CC(Br)=NO3)cc2)nn1
InChIInChI=1S/C14H12BrN3O2/c1-9-2-7-14(17-16-9)19-11-5-3-10(4-6-11)12-8-13(15)18-20-12/h2-7,12H,8H2,1H3
InChIKeyFFXWIQWJMTULEI-UHFFFAOYSA-N
XLogP3.75
TPSA56.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.17
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[4-(6-methylpyridazin-3-yl)oxyphenyl]-4,5-dihydro-1,2-oxazole?
The IUPAC name of 3-bromo-5-[4-(6-methylpyridazin-3-yl)oxyphenyl]-4,5-dihydro-1,2-oxazole (CID 58126420) is 3-bromo-5-[4-(6-methylpyridazin-3-yl)oxyphenyl]-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for 3-bromo-5-[4-(6-methylpyridazin-3-yl)oxyphenyl]-4,5-dihydro-1,2-oxazole?
The canonical SMILES for 3-bromo-5-[4-(6-methylpyridazin-3-yl)oxyphenyl]-4,5-dihydro-1,2-oxazole is Cc1ccc(Oc2ccc(C3CC(Br)=NO3)cc2)nn1.
What is the InChIKey of 3-bromo-5-[4-(6-methylpyridazin-3-yl)oxyphenyl]-4,5-dihydro-1,2-oxazole?
The InChIKey is FFXWIQWJMTULEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3O2/c1-9-2-7-14(17-16-9)19-11-5-3-10(4-6-11)12-8-13(15)18-20-12/h2-7,12H,8H2,1H3.
What are the key properties of 3-bromo-5-[4-(6-methylpyridazin-3-yl)oxyphenyl]-4,5-dihydro-1,2-oxazole?
3-bromo-5-[4-(6-methylpyridazin-3-yl)oxyphenyl]-4,5-dihydro-1,2-oxazole has a molecular weight of 334.17 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[4-(6-methylpyridazin-3-yl)oxyphenyl]-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 58126420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).