5-(1-chloroethyl)-3-(3-methylphenyl)-1,2-oxazole

C12H12ClNO — CID 134528371

IUPAC5-(1-chloroethyl)-3-(3-methylphenyl)-1,2-oxazole
SMILESCc1cccc(-c2cc(C(C)Cl)on2)c1
InChIInChI=1S/C12H12ClNO/c1-8-4-3-5-10(6-8)11-7-12(9(2)13)15-14-11/h3-7,9H,1-2H3
InChIKeyCXPKOHRPYRALBT-UHFFFAOYSA-N
MW221.69 g/mol
LogP3.95
Rot. Bonds2

About 5-(1-chloroethyl)-3-(3-methylphenyl)-1,2-oxazole

5-(1-chloroethyl)-3-(3-methylphenyl)-1,2-oxazole (PubChem CID 134528371) has the molecular formula C12H12ClNO and a molecular weight of 221.69 g/mol. Its IUPAC name is 5-(1-chloroethyl)-3-(3-methylphenyl)-1,2-oxazole.

Molecular Properties

Compound Name5-(1-chloroethyl)-3-(3-methylphenyl)-1,2-oxazole
PubChem CID134528371
Molecular FormulaC12H12ClNO
Molecular Weight221.69 g/mol
Exact Mass221.06
IUPAC Name5-(1-chloroethyl)-3-(3-methylphenyl)-1,2-oxazole
SMILESCc1cccc(-c2cc(C(C)Cl)on2)c1
InChIInChI=1S/C12H12ClNO/c1-8-4-3-5-10(6-8)11-7-12(9(2)13)15-14-11/h3-7,9H,1-2H3
InChIKeyCXPKOHRPYRALBT-UHFFFAOYSA-N
XLogP3.95
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.69
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(1-chloroethyl)-3-(3-chlorophenyl)-1,2-oxazole
CID 139270190
methane;5-methyl-3-(3-methylphenyl)-1,2-oxazole
CID 161177844
N-ethyl-3-(3-methylphenyl)-1,2-oxazol-5-amine
CID 19082396
1-[3-(3-bromophenyl)-1,2-oxazol-5-yl]ethanol
CID 166596785
2-[(1S)-1-chloroethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 7129414
1-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 10375609
5-(3-methylphenyl)-3-pyridin-3-yl-1,2-oxazole
CID 44546226
2-(3-methylphenyl)-6-propan-2-ylpyridine
CID 142459956
2-methyl-1-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 61325235
3-(3-methylphenyl)-5-phenyl-1,2,4-oxadiazole
CID 2239223
trimethyl-[6-(3-methylphenyl)-3-pyridinyl]silane
CID 166573501
5-chloro-3-(3-methylphenyl)pyridazine
CID 117106953

Frequently Asked Questions

What is the IUPAC name of 5-(1-chloroethyl)-3-(3-methylphenyl)-1,2-oxazole?
The IUPAC name of 5-(1-chloroethyl)-3-(3-methylphenyl)-1,2-oxazole (CID 134528371) is 5-(1-chloroethyl)-3-(3-methylphenyl)-1,2-oxazole.
What is the SMILES notation for 5-(1-chloroethyl)-3-(3-methylphenyl)-1,2-oxazole?
The canonical SMILES for 5-(1-chloroethyl)-3-(3-methylphenyl)-1,2-oxazole is Cc1cccc(-c2cc(C(C)Cl)on2)c1.
What is the InChIKey of 5-(1-chloroethyl)-3-(3-methylphenyl)-1,2-oxazole?
The InChIKey is CXPKOHRPYRALBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO/c1-8-4-3-5-10(6-8)11-7-12(9(2)13)15-14-11/h3-7,9H,1-2H3.
What are the key properties of 5-(1-chloroethyl)-3-(3-methylphenyl)-1,2-oxazole?
5-(1-chloroethyl)-3-(3-methylphenyl)-1,2-oxazole has a molecular weight of 221.69 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chloroethyl)-3-(3-methylphenyl)-1,2-oxazole is sourced from PubChem (CID 134528371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).