5-(chloromethyl)-3-pyrrolo[1,2-b]pyridazin-7-yl-1,2,4-oxadiazole

C10H7ClN4O — CID 178101032

IUPAC5-(chloromethyl)-3-pyrrolo[1,2-b]pyridazin-7-yl-1,2,4-oxadiazole
SMILESClCc1nc(-c2ccc3cccnn23)no1
InChIInChI=1S/C10H7ClN4O/c11-6-9-13-10(14-16-9)8-4-3-7-2-1-5-12-15(7)8/h1-5H,6H2
InChIKeyMKZGREOAQPLRNW-UHFFFAOYSA-N
MW234.65 g/mol
LogP2.12
Rot. Bonds2

About 5-(chloromethyl)-3-pyrrolo[1,2-b]pyridazin-7-yl-1,2,4-oxadiazole

5-(chloromethyl)-3-pyrrolo[1,2-b]pyridazin-7-yl-1,2,4-oxadiazole (PubChem CID 178101032) has the molecular formula C10H7ClN4O and a molecular weight of 234.65 g/mol. Its IUPAC name is 5-(chloromethyl)-3-pyrrolo[1,2-b]pyridazin-7-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(chloromethyl)-3-pyrrolo[1,2-b]pyridazin-7-yl-1,2,4-oxadiazole
PubChem CID178101032
Molecular FormulaC10H7ClN4O
Molecular Weight234.65 g/mol
Exact Mass234.03
IUPAC Name5-(chloromethyl)-3-pyrrolo[1,2-b]pyridazin-7-yl-1,2,4-oxadiazole
SMILESClCc1nc(-c2ccc3cccnn23)no1
InChIInChI=1S/C10H7ClN4O/c11-6-9-13-10(14-16-9)8-4-3-7-2-1-5-12-15(7)8/h1-5H,6H2
InChIKeyMKZGREOAQPLRNW-UHFFFAOYSA-N
XLogP2.12
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.65
LogP ≤ 52.12
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 5-(chloromethyl)-3-pyrrolo[1,2-b]pyridazin-7-yl-1,2,4-oxadiazole?
The IUPAC name of 5-(chloromethyl)-3-pyrrolo[1,2-b]pyridazin-7-yl-1,2,4-oxadiazole (CID 178101032) is 5-(chloromethyl)-3-pyrrolo[1,2-b]pyridazin-7-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-(chloromethyl)-3-pyrrolo[1,2-b]pyridazin-7-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-(chloromethyl)-3-pyrrolo[1,2-b]pyridazin-7-yl-1,2,4-oxadiazole is ClCc1nc(-c2ccc3cccnn23)no1.
What is the InChIKey of 5-(chloromethyl)-3-pyrrolo[1,2-b]pyridazin-7-yl-1,2,4-oxadiazole?
The InChIKey is MKZGREOAQPLRNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN4O/c11-6-9-13-10(14-16-9)8-4-3-7-2-1-5-12-15(7)8/h1-5H,6H2.
What are the key properties of 5-(chloromethyl)-3-pyrrolo[1,2-b]pyridazin-7-yl-1,2,4-oxadiazole?
5-(chloromethyl)-3-pyrrolo[1,2-b]pyridazin-7-yl-1,2,4-oxadiazole has a molecular weight of 234.65 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-3-pyrrolo[1,2-b]pyridazin-7-yl-1,2,4-oxadiazole is sourced from PubChem (CID 178101032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).