2-(3-chloropropyl)-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole

C13H15ClN2O — CID 43513385

IUPAC2-(3-chloropropyl)-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole
SMILESCc1ccc(-c2nnc(CCCCl)o2)cc1C
InChIInChI=1S/C13H15ClN2O/c1-9-5-6-11(8-10(9)2)13-16-15-12(17-13)4-3-7-14/h5-6,8H,3-4,7H2,1-2H3
InChIKeyJNHGXRXCUHZIEF-UHFFFAOYSA-N
MW250.73 g/mol
LogP3.52
Rot. Bonds4

About 2-(3-chloropropyl)-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole

2-(3-chloropropyl)-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole (PubChem CID 43513385) has the molecular formula C13H15ClN2O and a molecular weight of 250.73 g/mol. Its IUPAC name is 2-(3-chloropropyl)-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(3-chloropropyl)-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole
PubChem CID43513385
Molecular FormulaC13H15ClN2O
Molecular Weight250.73 g/mol
Exact Mass250.09
IUPAC Name2-(3-chloropropyl)-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole
SMILESCc1ccc(-c2nnc(CCCCl)o2)cc1C
InChIInChI=1S/C13H15ClN2O/c1-9-5-6-11(8-10(9)2)13-16-15-12(17-13)4-3-7-14/h5-6,8H,3-4,7H2,1-2H3
InChIKeyJNHGXRXCUHZIEF-UHFFFAOYSA-N
XLogP3.52
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.73
LogP ≤ 53.52
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

5-[5-(3-chloropropyl)-1,3,4-oxadiazol-2-yl]-2-methylphenol
CID 43513406
2-(3-chloropropyl)-5-(4-fluoro-3-methylphenyl)-1,3,4-oxadiazole
CID 63209997
2-(3-chloropropyl)-5-(2-methyl-4-pyridinyl)-1,3,4-oxadiazole
CID 106752784
2-(3-chloropropyl)-5-(2,5-dimethylphenyl)-1,3,4-oxadiazole
CID 43513368
2-(3-chloropropyl)-5-(1,3-dihydro-2-benzofuran-5-yl)-1,3,4-oxadiazole
CID 55230879
2-(3-chloropropyl)-5-(3-methoxyphenyl)-1,3,4-oxadiazole
CID 39356122
3-[5-(4-bromo-3-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine
CID 113396982
N-ethyl-3-[5-(4-fluoro-3-methylphenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 63211469
2-(3-chloropropyl)-5-(3-propan-2-yloxyphenyl)-1,3,4-oxadiazole
CID 62919288
3-[5-(3-chloro-4-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine
CID 63195140
2-(3,4-dimethylphenyl)-5-methyl-1,3,4-oxadiazole
CID 53017476
2-(3-chloropropyl)-5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazole
CID 43513417

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloropropyl)-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(3-chloropropyl)-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole (CID 43513385) is 2-(3-chloropropyl)-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(3-chloropropyl)-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(3-chloropropyl)-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole is Cc1ccc(-c2nnc(CCCCl)o2)cc1C.
What is the InChIKey of 2-(3-chloropropyl)-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole?
The InChIKey is JNHGXRXCUHZIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O/c1-9-5-6-11(8-10(9)2)13-16-15-12(17-13)4-3-7-14/h5-6,8H,3-4,7H2,1-2H3.
What are the key properties of 2-(3-chloropropyl)-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole?
2-(3-chloropropyl)-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole has a molecular weight of 250.73 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloropropyl)-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 43513385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).