2-(chloromethyl)-5-quinolin-5-yl-1,3,4-oxadiazole

C12H8ClN3O — CID 62849537

IUPAC2-(chloromethyl)-5-quinolin-5-yl-1,3,4-oxadiazole
SMILESClCc1nnc(-c2cccc3ncccc23)o1
InChIInChI=1S/C12H8ClN3O/c13-7-11-15-16-12(17-11)9-3-1-5-10-8(9)4-2-6-14-10/h1-6H,7H2
InChIKeyVWNHSNQYQANCCD-UHFFFAOYSA-N
MW245.67 g/mol
LogP3.02
Rot. Bonds2

About 2-(chloromethyl)-5-quinolin-5-yl-1,3,4-oxadiazole

2-(chloromethyl)-5-quinolin-5-yl-1,3,4-oxadiazole (PubChem CID 62849537) has the molecular formula C12H8ClN3O and a molecular weight of 245.67 g/mol. Its IUPAC name is 2-(chloromethyl)-5-quinolin-5-yl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(chloromethyl)-5-quinolin-5-yl-1,3,4-oxadiazole
PubChem CID62849537
Molecular FormulaC12H8ClN3O
Molecular Weight245.67 g/mol
Exact Mass245.04
IUPAC Name2-(chloromethyl)-5-quinolin-5-yl-1,3,4-oxadiazole
SMILESClCc1nnc(-c2cccc3ncccc23)o1
InChIInChI=1S/C12H8ClN3O/c13-7-11-15-16-12(17-11)9-3-1-5-10-8(9)4-2-6-14-10/h1-6H,7H2
InChIKeyVWNHSNQYQANCCD-UHFFFAOYSA-N
XLogP3.02
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.67
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(chloromethyl)-5-quinolin-5-yl-1,3,4-oxadiazole?
The IUPAC name of 2-(chloromethyl)-5-quinolin-5-yl-1,3,4-oxadiazole (CID 62849537) is 2-(chloromethyl)-5-quinolin-5-yl-1,3,4-oxadiazole.
What is the SMILES notation for 2-(chloromethyl)-5-quinolin-5-yl-1,3,4-oxadiazole?
The canonical SMILES for 2-(chloromethyl)-5-quinolin-5-yl-1,3,4-oxadiazole is ClCc1nnc(-c2cccc3ncccc23)o1.
What is the InChIKey of 2-(chloromethyl)-5-quinolin-5-yl-1,3,4-oxadiazole?
The InChIKey is VWNHSNQYQANCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN3O/c13-7-11-15-16-12(17-11)9-3-1-5-10-8(9)4-2-6-14-10/h1-6H,7H2.
What are the key properties of 2-(chloromethyl)-5-quinolin-5-yl-1,3,4-oxadiazole?
2-(chloromethyl)-5-quinolin-5-yl-1,3,4-oxadiazole has a molecular weight of 245.67 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-quinolin-5-yl-1,3,4-oxadiazole is sourced from PubChem (CID 62849537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).