2-(chloromethyl)-5-(3,5-dimethylphenyl)-1,3-oxazole

C12H12ClNO — CID 65179393

IUPAC2-(chloromethyl)-5-(3,5-dimethylphenyl)-1,3-oxazole
SMILESCc1cc(C)cc(-c2cnc(CCl)o2)c1
InChIInChI=1S/C12H12ClNO/c1-8-3-9(2)5-10(4-8)11-7-14-12(6-13)15-11/h3-5,7H,6H2,1-2H3
InChIKeyBZXDJCRAHLTJSQ-UHFFFAOYSA-N
MW221.69 g/mol
LogP3.70
Rot. Bonds2

About 2-(chloromethyl)-5-(3,5-dimethylphenyl)-1,3-oxazole

2-(chloromethyl)-5-(3,5-dimethylphenyl)-1,3-oxazole (PubChem CID 65179393) has the molecular formula C12H12ClNO and a molecular weight of 221.69 g/mol. Its IUPAC name is 2-(chloromethyl)-5-(3,5-dimethylphenyl)-1,3-oxazole.

Molecular Properties

Compound Name2-(chloromethyl)-5-(3,5-dimethylphenyl)-1,3-oxazole
PubChem CID65179393
Molecular FormulaC12H12ClNO
Molecular Weight221.69 g/mol
Exact Mass221.06
IUPAC Name2-(chloromethyl)-5-(3,5-dimethylphenyl)-1,3-oxazole
SMILESCc1cc(C)cc(-c2cnc(CCl)o2)c1
InChIInChI=1S/C12H12ClNO/c1-8-3-9(2)5-10(4-8)11-7-14-12(6-13)15-11/h3-5,7H,6H2,1-2H3
InChIKeyBZXDJCRAHLTJSQ-UHFFFAOYSA-N
XLogP3.70
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 ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-(chloromethyl)-5-(3,5-dimethylphenyl)-1,3-oxazole?
The IUPAC name of 2-(chloromethyl)-5-(3,5-dimethylphenyl)-1,3-oxazole (CID 65179393) is 2-(chloromethyl)-5-(3,5-dimethylphenyl)-1,3-oxazole.
What is the SMILES notation for 2-(chloromethyl)-5-(3,5-dimethylphenyl)-1,3-oxazole?
The canonical SMILES for 2-(chloromethyl)-5-(3,5-dimethylphenyl)-1,3-oxazole is Cc1cc(C)cc(-c2cnc(CCl)o2)c1.
What is the InChIKey of 2-(chloromethyl)-5-(3,5-dimethylphenyl)-1,3-oxazole?
The InChIKey is BZXDJCRAHLTJSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO/c1-8-3-9(2)5-10(4-8)11-7-14-12(6-13)15-11/h3-5,7H,6H2,1-2H3.
What are the key properties of 2-(chloromethyl)-5-(3,5-dimethylphenyl)-1,3-oxazole?
2-(chloromethyl)-5-(3,5-dimethylphenyl)-1,3-oxazole has a molecular weight of 221.69 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-(3,5-dimethylphenyl)-1,3-oxazole is sourced from PubChem (CID 65179393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).