5-(chloromethyl)-3-[(1S,5R)-3-phenyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazole

C14H14ClN3O — CID 142421498

IUPAC5-(chloromethyl)-3-[(1S,5R)-3-phenyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazole
SMILESClCc1nc(C2[C@H]3CN(c4ccccc4)C[C@@H]23)no1
InChIInChI=1S/C14H14ClN3O/c15-6-12-16-14(17-19-12)13-10-7-18(8-11(10)13)9-4-2-1-3-5-9/h1-5,10-11,13H,6-8H2/t10-,11+,13?
InChIKeyCNYDEWSAEHOYBY-QYJAPNMZSA-N
MW275.74 g/mol
LogP2.66
Rot. Bonds3

About 5-(chloromethyl)-3-[(1S,5R)-3-phenyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazole

5-(chloromethyl)-3-[(1S,5R)-3-phenyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazole (PubChem CID 142421498) has the molecular formula C14H14ClN3O and a molecular weight of 275.74 g/mol. Its IUPAC name is 5-(chloromethyl)-3-[(1S,5R)-3-phenyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(chloromethyl)-3-[(1S,5R)-3-phenyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazole
PubChem CID142421498
Molecular FormulaC14H14ClN3O
Molecular Weight275.74 g/mol
Exact Mass275.08
IUPAC Name5-(chloromethyl)-3-[(1S,5R)-3-phenyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazole
SMILESClCc1nc(C2[C@H]3CN(c4ccccc4)C[C@@H]23)no1
InChIInChI=1S/C14H14ClN3O/c15-6-12-16-14(17-19-12)13-10-7-18(8-11(10)13)9-4-2-1-3-5-9/h1-5,10-11,13H,6-8H2/t10-,11+,13?
InChIKeyCNYDEWSAEHOYBY-QYJAPNMZSA-N
XLogP2.66
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.74
LogP ≤ 52.66
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 5-(chloromethyl)-3-[(1S,5R)-3-phenyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazole?
The IUPAC name of 5-(chloromethyl)-3-[(1S,5R)-3-phenyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazole (CID 142421498) is 5-(chloromethyl)-3-[(1S,5R)-3-phenyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(chloromethyl)-3-[(1S,5R)-3-phenyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(chloromethyl)-3-[(1S,5R)-3-phenyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazole is ClCc1nc(C2[C@H]3CN(c4ccccc4)C[C@@H]23)no1.
What is the InChIKey of 5-(chloromethyl)-3-[(1S,5R)-3-phenyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazole?
The InChIKey is CNYDEWSAEHOYBY-QYJAPNMZSA-N. The full InChI is InChI=1S/C14H14ClN3O/c15-6-12-16-14(17-19-12)13-10-7-18(8-11(10)13)9-4-2-1-3-5-9/h1-5,10-11,13H,6-8H2/t10-,11+,13?.
What are the key properties of 5-(chloromethyl)-3-[(1S,5R)-3-phenyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazole?
5-(chloromethyl)-3-[(1S,5R)-3-phenyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazole has a molecular weight of 275.74 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-3-[(1S,5R)-3-phenyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 142421498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).