5-(chloromethyl)-3-[(3S,5S)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazole

C13H12Cl2N2O2 — CID 176544804

IUPAC5-(chloromethyl)-3-[(3S,5S)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazole
SMILESClCc1nc([C@H]2CO[C@H](c3ccc(Cl)cc3)C2)no1
InChIInChI=1S/C13H12Cl2N2O2/c14-6-12-16-13(17-19-12)9-5-11(18-7-9)8-1-3-10(15)4-2-8/h1-4,9,11H,5-7H2/t9-,11+/m1/s1
InChIKeyQBIDONBCDUEILJ-KOLCDFICSA-N
MW299.16 g/mol
LogP3.71
Rot. Bonds3

About 5-(chloromethyl)-3-[(3S,5S)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazole

5-(chloromethyl)-3-[(3S,5S)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazole (PubChem CID 176544804) has the molecular formula C13H12Cl2N2O2 and a molecular weight of 299.16 g/mol. Its IUPAC name is 5-(chloromethyl)-3-[(3S,5S)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(chloromethyl)-3-[(3S,5S)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazole
PubChem CID176544804
Molecular FormulaC13H12Cl2N2O2
Molecular Weight299.16 g/mol
Exact Mass298.03
IUPAC Name5-(chloromethyl)-3-[(3S,5S)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazole
SMILESClCc1nc([C@H]2CO[C@H](c3ccc(Cl)cc3)C2)no1
InChIInChI=1S/C13H12Cl2N2O2/c14-6-12-16-13(17-19-12)9-5-11(18-7-9)8-1-3-10(15)4-2-8/h1-4,9,11H,5-7H2/t9-,11+/m1/s1
InChIKeyQBIDONBCDUEILJ-KOLCDFICSA-N
XLogP3.71
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.16
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-[5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[1,2-a]pyrazine-1,6-dione
CID 139486524
N-[[3-[(3S,5S)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-3-methylimidazole-4-carboxamide
CID 139486594
7-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-2-hydroxy-1,3-dimethyl-2H-purin-6-one
CID 139494951
2-chloro-1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
CID 139486512
3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[3,4-d]pyrimidin-4-one
CID 139486601
7-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-1,8,9,9a-tetrahydropyrimido[1,2-c]pyrimidine-2,6-dione
CID 155883549
1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-2-deuterio-7-methylpurin-6-one
CID 139486536
3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-(dimethylamino)-5-methylimidazo[5,1-f][1,2,4]triazin-4-one
CID 139486454
1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-8-(difluoromethyl)-7-methylpurin-6-one
CID 139486507
5-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-3-methyl-4-oxoimidazo[4,5-c]pyridine-7-carbonitrile
CID 139494952
7-[3-(aminomethyl)azetidin-1-yl]-3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-1,2-dihydroimidazo[5,1-f][1,2,4]triazin-4-one
CID 155883540
3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[4,5-b]pyridin-2-amine
CID 157083864

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-3-[(3S,5S)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazole?
The IUPAC name of 5-(chloromethyl)-3-[(3S,5S)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazole (CID 176544804) is 5-(chloromethyl)-3-[(3S,5S)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(chloromethyl)-3-[(3S,5S)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(chloromethyl)-3-[(3S,5S)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazole is ClCc1nc([C@H]2CO[C@H](c3ccc(Cl)cc3)C2)no1.
What is the InChIKey of 5-(chloromethyl)-3-[(3S,5S)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazole?
The InChIKey is QBIDONBCDUEILJ-KOLCDFICSA-N. The full InChI is InChI=1S/C13H12Cl2N2O2/c14-6-12-16-13(17-19-12)9-5-11(18-7-9)8-1-3-10(15)4-2-8/h1-4,9,11H,5-7H2/t9-,11+/m1/s1.
What are the key properties of 5-(chloromethyl)-3-[(3S,5S)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazole?
5-(chloromethyl)-3-[(3S,5S)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazole has a molecular weight of 299.16 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-3-[(3S,5S)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 176544804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).