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

C12H13ClN2O — CID 86314511

IUPAC2-[(1R)-1-chloroethyl]-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole
SMILESCc1ccc(-c2nnc([C@@H](C)Cl)o2)cc1C
InChIInChI=1S/C12H13ClN2O/c1-7-4-5-10(6-8(7)2)12-15-14-11(16-12)9(3)13/h4-6,9H,1-3H3/t9-/m1/s1
InChIKeyRMAPOTKJMHDVEC-SECBINFHSA-N
MW236.70 g/mol
LogP3.65
Rot. Bonds2

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

2-[(1R)-1-chloroethyl]-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole (PubChem CID 86314511) has the molecular formula C12H13ClN2O and a molecular weight of 236.70 g/mol. Its IUPAC name is 2-[(1R)-1-chloroethyl]-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(1R)-1-chloroethyl]-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole
PubChem CID86314511
Molecular FormulaC12H13ClN2O
Molecular Weight236.70 g/mol
Exact Mass236.07
IUPAC Name2-[(1R)-1-chloroethyl]-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole
SMILESCc1ccc(-c2nnc([C@@H](C)Cl)o2)cc1C
InChIInChI=1S/C12H13ClN2O/c1-7-4-5-10(6-8(7)2)12-15-14-11(16-12)9(3)13/h4-6,9H,1-3H3/t9-/m1/s1
InChIKeyRMAPOTKJMHDVEC-SECBINFHSA-N
XLogP3.65
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.70
LogP ≤ 53.65
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-[(1S)-1-chloroethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 7129414
2-(1-bromopropyl)-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole
CID 62856515
2-(1-chloroethyl)-5-(2,3-dihydro-1H-inden-5-yl)-1,3,4-oxadiazole
CID 43419715
2-(3,4-dimethylphenyl)-5-methyl-1,3,4-oxadiazole
CID 53017476
2-(1-chloroethyl)-5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazole
CID 55087095
2-(1-chloroethyl)-5-(2,6-difluoro-3-methylphenyl)-1,3,4-oxadiazole
CID 82815077
2-(3,4-dimethylphenyl)-5-[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]sulfanyl-1,3,4-oxadiazole
CID 7629590
6-[1-[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]-1,3,5-triazine-2,4-diamine
CID 146125853
1-[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-N-propylpropan-1-amine
CID 62857467
2-(1-chloroethyl)-5-(furan-3-yl)-1,3,4-oxadiazole
CID 43513112
2-(1-chloroethyl)-5-[(3,4-dimethylphenoxy)methyl]-1,3,4-oxadiazole
CID 82045111
2-(difluoromethyl)-5-(3-fluoro-4-methylphenyl)-1,3,4-oxadiazole
CID 126507083

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-chloroethyl]-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(1R)-1-chloroethyl]-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole (CID 86314511) is 2-[(1R)-1-chloroethyl]-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(1R)-1-chloroethyl]-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(1R)-1-chloroethyl]-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole is Cc1ccc(-c2nnc([C@@H](C)Cl)o2)cc1C.
What is the InChIKey of 2-[(1R)-1-chloroethyl]-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole?
The InChIKey is RMAPOTKJMHDVEC-SECBINFHSA-N. The full InChI is InChI=1S/C12H13ClN2O/c1-7-4-5-10(6-8(7)2)12-15-14-11(16-12)9(3)13/h4-6,9H,1-3H3/t9-/m1/s1.
What are the key properties of 2-[(1R)-1-chloroethyl]-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole?
2-[(1R)-1-chloroethyl]-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole has a molecular weight of 236.70 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-chloroethyl]-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 86314511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).