3-[(1S)-1-chloroethyl]-5-(2-chloro-3-methylphenyl)-1,2,4-oxadiazole

C11H10Cl2N2O — CID 68614441

IUPAC3-[(1S)-1-chloroethyl]-5-(2-chloro-3-methylphenyl)-1,2,4-oxadiazole
SMILESCc1cccc(-c2nc([C@H](C)Cl)no2)c1Cl
InChIInChI=1S/C11H10Cl2N2O/c1-6-4-3-5-8(9(6)13)11-14-10(7(2)12)15-16-11/h3-5,7H,1-2H3/t7-/m0/s1
InChIKeyOLBLWKKHCTUHHW-ZETCQYMHSA-N
MW257.12 g/mol
LogP4.00
Rot. Bonds2

About 3-[(1S)-1-chloroethyl]-5-(2-chloro-3-methylphenyl)-1,2,4-oxadiazole

3-[(1S)-1-chloroethyl]-5-(2-chloro-3-methylphenyl)-1,2,4-oxadiazole (PubChem CID 68614441) has the molecular formula C11H10Cl2N2O and a molecular weight of 257.12 g/mol. Its IUPAC name is 3-[(1S)-1-chloroethyl]-5-(2-chloro-3-methylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(1S)-1-chloroethyl]-5-(2-chloro-3-methylphenyl)-1,2,4-oxadiazole
PubChem CID68614441
Molecular FormulaC11H10Cl2N2O
Molecular Weight257.12 g/mol
Exact Mass256.02
IUPAC Name3-[(1S)-1-chloroethyl]-5-(2-chloro-3-methylphenyl)-1,2,4-oxadiazole
SMILESCc1cccc(-c2nc([C@H](C)Cl)no2)c1Cl
InChIInChI=1S/C11H10Cl2N2O/c1-6-4-3-5-8(9(6)13)11-14-10(7(2)12)15-16-11/h3-5,7H,1-2H3/t7-/m0/s1
InChIKeyOLBLWKKHCTUHHW-ZETCQYMHSA-N
XLogP4.00
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.12
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-[(1S)-1-chloroethyl]-5-(2-chloro-3-methylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[(1S)-1-chloroethyl]-5-(2-chloro-3-methylphenyl)-1,2,4-oxadiazole (CID 68614441) is 3-[(1S)-1-chloroethyl]-5-(2-chloro-3-methylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(1S)-1-chloroethyl]-5-(2-chloro-3-methylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[(1S)-1-chloroethyl]-5-(2-chloro-3-methylphenyl)-1,2,4-oxadiazole is Cc1cccc(-c2nc([C@H](C)Cl)no2)c1Cl.
What is the InChIKey of 3-[(1S)-1-chloroethyl]-5-(2-chloro-3-methylphenyl)-1,2,4-oxadiazole?
The InChIKey is OLBLWKKHCTUHHW-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H10Cl2N2O/c1-6-4-3-5-8(9(6)13)11-14-10(7(2)12)15-16-11/h3-5,7H,1-2H3/t7-/m0/s1.
What are the key properties of 3-[(1S)-1-chloroethyl]-5-(2-chloro-3-methylphenyl)-1,2,4-oxadiazole?
3-[(1S)-1-chloroethyl]-5-(2-chloro-3-methylphenyl)-1,2,4-oxadiazole has a molecular weight of 257.12 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-chloroethyl]-5-(2-chloro-3-methylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 68614441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).