2-(1-chloroethyl)-5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazole

C13H15ClN2O — CID 55087095

IUPAC2-(1-chloroethyl)-5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazole
SMILESCc1ccc(Cc2nnc(C(C)Cl)o2)cc1C
InChIInChI=1S/C13H15ClN2O/c1-8-4-5-11(6-9(8)2)7-12-15-16-13(17-12)10(3)14/h4-6,10H,7H2,1-3H3
InChIKeyJORUAOFNWWHYJX-UHFFFAOYSA-N
MW250.73 g/mol
LogP3.58
Rot. Bonds3

About 2-(1-chloroethyl)-5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazole

2-(1-chloroethyl)-5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazole (PubChem CID 55087095) has the molecular formula C13H15ClN2O and a molecular weight of 250.73 g/mol. Its IUPAC name is 2-(1-chloroethyl)-5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazole
PubChem CID55087095
Molecular FormulaC13H15ClN2O
Molecular Weight250.73 g/mol
Exact Mass250.09
IUPAC Name2-(1-chloroethyl)-5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazole
SMILESCc1ccc(Cc2nnc(C(C)Cl)o2)cc1C
InChIInChI=1S/C13H15ClN2O/c1-8-4-5-11(6-9(8)2)7-12-15-16-13(17-12)10(3)14/h4-6,10H,7H2,1-3H3
InChIKeyJORUAOFNWWHYJX-UHFFFAOYSA-N
XLogP3.58
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.73
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1-bromopropyl)-5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazole
CID 55124583
2-(1-chloroethyl)-5-[(3,4-dimethylphenoxy)methyl]-1,3,4-oxadiazole
CID 82045111
5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-amine
CID 45496455
2-[(1R)-1-chloroethyl]-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole
CID 86314511
2-(1-chloroethyl)-5-(2-methylpropyl)-1,3,4-oxadiazole
CID 16768352
3-(1-chloropropyl)-5-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazole
CID 103095583
1-[5-(naphthalen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 55035099
2-(1-chloroethyl)-5-propyl-1,3,4-oxadiazole
CID 43513036
2-(1-bromopropyl)-5-[(3-methylphenyl)methyl]-1,3,4-oxadiazole
CID 62856536
3-[(3,4-dimethylphenyl)methyl]-1,4,2-dioxazol-5-one
CID 162164289
N-[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]butanamide
CID 43974330
2-(1-chloroethyl)-5-(2,6-difluoro-3-methylphenyl)-1,3,4-oxadiazole
CID 82815077

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(1-chloroethyl)-5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazole (CID 55087095) is 2-(1-chloroethyl)-5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(1-chloroethyl)-5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(1-chloroethyl)-5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazole is Cc1ccc(Cc2nnc(C(C)Cl)o2)cc1C.
What is the InChIKey of 2-(1-chloroethyl)-5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazole?
The InChIKey is JORUAOFNWWHYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O/c1-8-4-5-11(6-9(8)2)7-12-15-16-13(17-12)10(3)14/h4-6,10H,7H2,1-3H3.
What are the key properties of 2-(1-chloroethyl)-5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazole?
2-(1-chloroethyl)-5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazole has a molecular weight of 250.73 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 55087095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).