4-(chloromethyl)-5-methyl-2-(3-methylphenyl)-1,3-oxazole

C12H12ClNO — CID 5076482

IUPAC4-(chloromethyl)-5-methyl-2-(3-methylphenyl)-1,3-oxazole
SMILESCc1cccc(-c2nc(CCl)c(C)o2)c1
InChIInChI=1S/C12H12ClNO/c1-8-4-3-5-10(6-8)12-14-11(7-13)9(2)15-12/h3-6H,7H2,1-2H3
InChIKeyCZFJTOSWONKWDN-UHFFFAOYSA-N
MW221.69 g/mol
LogP3.70
Rot. Bonds2

About 4-(chloromethyl)-5-methyl-2-(3-methylphenyl)-1,3-oxazole

4-(chloromethyl)-5-methyl-2-(3-methylphenyl)-1,3-oxazole (PubChem CID 5076482) has the molecular formula C12H12ClNO and a molecular weight of 221.69 g/mol. Its IUPAC name is 4-(chloromethyl)-5-methyl-2-(3-methylphenyl)-1,3-oxazole.

Molecular Properties

Compound Name4-(chloromethyl)-5-methyl-2-(3-methylphenyl)-1,3-oxazole
PubChem CID5076482
Molecular FormulaC12H12ClNO
Molecular Weight221.69 g/mol
Exact Mass221.06
IUPAC Name4-(chloromethyl)-5-methyl-2-(3-methylphenyl)-1,3-oxazole
SMILESCc1cccc(-c2nc(CCl)c(C)o2)c1
InChIInChI=1S/C12H12ClNO/c1-8-4-3-5-10(6-8)12-14-11(7-13)9(2)15-12/h3-6H,7H2,1-2H3
InChIKeyCZFJTOSWONKWDN-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 4-(chloromethyl)-5-methyl-2-(3-methylphenyl)-1,3-oxazole?
The IUPAC name of 4-(chloromethyl)-5-methyl-2-(3-methylphenyl)-1,3-oxazole (CID 5076482) is 4-(chloromethyl)-5-methyl-2-(3-methylphenyl)-1,3-oxazole.
What is the SMILES notation for 4-(chloromethyl)-5-methyl-2-(3-methylphenyl)-1,3-oxazole?
The canonical SMILES for 4-(chloromethyl)-5-methyl-2-(3-methylphenyl)-1,3-oxazole is Cc1cccc(-c2nc(CCl)c(C)o2)c1.
What is the InChIKey of 4-(chloromethyl)-5-methyl-2-(3-methylphenyl)-1,3-oxazole?
The InChIKey is CZFJTOSWONKWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO/c1-8-4-3-5-10(6-8)12-14-11(7-13)9(2)15-12/h3-6H,7H2,1-2H3.
What are the key properties of 4-(chloromethyl)-5-methyl-2-(3-methylphenyl)-1,3-oxazole?
4-(chloromethyl)-5-methyl-2-(3-methylphenyl)-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 4-(chloromethyl)-5-methyl-2-(3-methylphenyl)-1,3-oxazole is sourced from PubChem (CID 5076482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).