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

C11H11ClN2O — CID 7129414

IUPAC2-[(1S)-1-chloroethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
SMILESCc1cccc(-c2nnc([C@H](C)Cl)o2)c1
InChIInChI=1S/C11H11ClN2O/c1-7-4-3-5-9(6-7)11-14-13-10(15-11)8(2)12/h3-6,8H,1-2H3/t8-/m0/s1
InChIKeyCRIYFDWVUKKTIA-QMMMGPOBSA-N
MW222.68 g/mol
LogP3.34
Rot. Bonds2

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

2-[(1S)-1-chloroethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole (PubChem CID 7129414) has the molecular formula C11H11ClN2O and a molecular weight of 222.68 g/mol. Its IUPAC name is 2-[(1S)-1-chloroethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(1S)-1-chloroethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
PubChem CID7129414
Molecular FormulaC11H11ClN2O
Molecular Weight222.68 g/mol
Exact Mass222.06
IUPAC Name2-[(1S)-1-chloroethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
SMILESCc1cccc(-c2nnc([C@H](C)Cl)o2)c1
InChIInChI=1S/C11H11ClN2O/c1-7-4-3-5-9(6-7)11-14-13-10(15-11)8(2)12/h3-6,8H,1-2H3/t8-/m0/s1
InChIKeyCRIYFDWVUKKTIA-QMMMGPOBSA-N
XLogP3.34
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.68
LogP ≤ 53.34
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-(dichloromethyl)-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 43913057
1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethanol
CID 66596920
2-[(1R)-1-chloroethyl]-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole
CID 86314511
2-(3-methylphenyl)-5-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-1,3,4-oxadiazole
CID 7629943
2-[(1S)-1-(4-bromophenyl)sulfanylethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 51923748
2-[1-(2,4-dibromophenoxy)ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 24670728
2-[(1S)-1-(2,5-dichlorophenoxy)ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 7997692
2-(1-chloroethyl)-5-(2,6-difluorophenyl)-1,3,4-oxadiazole
CID 43513099
(4-chlorophenyl)methyl-methyl-[(1R)-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]azanium
CID 8540659
4-methoxy-N-[(1S)-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]aniline
CID 25343436
[(1R)-1-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-[(R)-(4-methylphenyl)-phenylmethyl]azanium
CID 8640784
ethane;2-methyl-5-[3-(3-methylphenyl)phenyl]-1,3,4-oxadiazole
CID 166546394

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-chloroethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(1S)-1-chloroethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole (CID 7129414) is 2-[(1S)-1-chloroethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(1S)-1-chloroethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(1S)-1-chloroethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole is Cc1cccc(-c2nnc([C@H](C)Cl)o2)c1.
What is the InChIKey of 2-[(1S)-1-chloroethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole?
The InChIKey is CRIYFDWVUKKTIA-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H11ClN2O/c1-7-4-3-5-9(6-7)11-14-13-10(15-11)8(2)12/h3-6,8H,1-2H3/t8-/m0/s1.
What are the key properties of 2-[(1S)-1-chloroethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole?
2-[(1S)-1-chloroethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole has a molecular weight of 222.68 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-chloroethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 7129414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).