2-(1-bromopropyl)-5-(3-ethyl-6-methylpyridazin-4-yl)-1,3,4-oxadiazole

C12H15BrN4O — CID 104669992

IUPAC2-(1-bromopropyl)-5-(3-ethyl-6-methylpyridazin-4-yl)-1,3,4-oxadiazole
SMILESCCc1nnc(C)cc1-c1nnc(C(Br)CC)o1
InChIInChI=1S/C12H15BrN4O/c1-4-9(13)12-17-16-11(18-12)8-6-7(3)14-15-10(8)5-2/h6,9H,4-5H2,1-3H3
InChIKeyGGGYXLUXVMMLLB-UHFFFAOYSA-N
MW311.18 g/mol
LogP3.24
Rot. Bonds4

About 2-(1-bromopropyl)-5-(3-ethyl-6-methylpyridazin-4-yl)-1,3,4-oxadiazole

2-(1-bromopropyl)-5-(3-ethyl-6-methylpyridazin-4-yl)-1,3,4-oxadiazole (PubChem CID 104669992) has the molecular formula C12H15BrN4O and a molecular weight of 311.18 g/mol. Its IUPAC name is 2-(1-bromopropyl)-5-(3-ethyl-6-methylpyridazin-4-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(1-bromopropyl)-5-(3-ethyl-6-methylpyridazin-4-yl)-1,3,4-oxadiazole
PubChem CID104669992
Molecular FormulaC12H15BrN4O
Molecular Weight311.18 g/mol
Exact Mass310.04
IUPAC Name2-(1-bromopropyl)-5-(3-ethyl-6-methylpyridazin-4-yl)-1,3,4-oxadiazole
SMILESCCc1nnc(C)cc1-c1nnc(C(Br)CC)o1
InChIInChI=1S/C12H15BrN4O/c1-4-9(13)12-17-16-11(18-12)8-6-7(3)14-15-10(8)5-2/h6,9H,4-5H2,1-3H3
InChIKeyGGGYXLUXVMMLLB-UHFFFAOYSA-N
XLogP3.24
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-bromopropyl)-5-(3-ethyl-6-methylpyridazin-4-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-(1-bromopropyl)-5-(3-ethyl-6-methylpyridazin-4-yl)-1,3,4-oxadiazole (CID 104669992) is 2-(1-bromopropyl)-5-(3-ethyl-6-methylpyridazin-4-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(1-bromopropyl)-5-(3-ethyl-6-methylpyridazin-4-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(1-bromopropyl)-5-(3-ethyl-6-methylpyridazin-4-yl)-1,3,4-oxadiazole is CCc1nnc(C)cc1-c1nnc(C(Br)CC)o1.
What is the InChIKey of 2-(1-bromopropyl)-5-(3-ethyl-6-methylpyridazin-4-yl)-1,3,4-oxadiazole?
The InChIKey is GGGYXLUXVMMLLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4O/c1-4-9(13)12-17-16-11(18-12)8-6-7(3)14-15-10(8)5-2/h6,9H,4-5H2,1-3H3.
What are the key properties of 2-(1-bromopropyl)-5-(3-ethyl-6-methylpyridazin-4-yl)-1,3,4-oxadiazole?
2-(1-bromopropyl)-5-(3-ethyl-6-methylpyridazin-4-yl)-1,3,4-oxadiazole has a molecular weight of 311.18 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bromopropyl)-5-(3-ethyl-6-methylpyridazin-4-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 104669992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).