2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4,5-dichloropyridazin-3-one

C13H7BrCl2N4O2 — CID 2530952

IUPAC2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4,5-dichloropyridazin-3-one
SMILESO=c1c(Cl)c(Cl)cnn1Cc1nnc(-c2ccccc2Br)o1
InChIInChI=1S/C13H7BrCl2N4O2/c14-8-4-2-1-3-7(8)12-19-18-10(22-12)6-20-13(21)11(16)9(15)5-17-20/h1-5H,6H2
InChIKeyJZBXRUCPXQISGH-UHFFFAOYSA-N
MW402.04 g/mol
LogP3.41
Rot. Bonds3

About 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4,5-dichloropyridazin-3-one

2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4,5-dichloropyridazin-3-one (PubChem CID 2530952) has the molecular formula C13H7BrCl2N4O2 and a molecular weight of 402.04 g/mol. Its IUPAC name is 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4,5-dichloropyridazin-3-one.

Molecular Properties

Compound Name2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4,5-dichloropyridazin-3-one
PubChem CID2530952
Molecular FormulaC13H7BrCl2N4O2
Molecular Weight402.04 g/mol
Exact Mass399.91
IUPAC Name2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4,5-dichloropyridazin-3-one
SMILESO=c1c(Cl)c(Cl)cnn1Cc1nnc(-c2ccccc2Br)o1
InChIInChI=1S/C13H7BrCl2N4O2/c14-8-4-2-1-3-7(8)12-19-18-10(22-12)6-20-13(21)11(16)9(15)5-17-20/h1-5H,6H2
InChIKeyJZBXRUCPXQISGH-UHFFFAOYSA-N
XLogP3.41
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.04
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4,5-dichloropyridazin-3-one?
The IUPAC name of 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4,5-dichloropyridazin-3-one (CID 2530952) is 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4,5-dichloropyridazin-3-one.
What is the SMILES notation for 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4,5-dichloropyridazin-3-one?
The canonical SMILES for 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4,5-dichloropyridazin-3-one is O=c1c(Cl)c(Cl)cnn1Cc1nnc(-c2ccccc2Br)o1.
What is the InChIKey of 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4,5-dichloropyridazin-3-one?
The InChIKey is JZBXRUCPXQISGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrCl2N4O2/c14-8-4-2-1-3-7(8)12-19-18-10(22-12)6-20-13(21)11(16)9(15)5-17-20/h1-5H,6H2.
What are the key properties of 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4,5-dichloropyridazin-3-one?
2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4,5-dichloropyridazin-3-one has a molecular weight of 402.04 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4,5-dichloropyridazin-3-one is sourced from PubChem (CID 2530952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).