4-[4-(chloromethyl)phenyl]-1,3-oxazole

C10H8ClNO — CID 118663219

IUPAC4-[4-(chloromethyl)phenyl]-1,3-oxazole
SMILESClCc1ccc(-c2cocn2)cc1
InChIInChI=1S/C10H8ClNO/c11-5-8-1-3-9(4-2-8)10-6-13-7-12-10/h1-4,6-7H,5H2
InChIKeyIIBJORSCERKTFS-UHFFFAOYSA-N
MW193.63 g/mol
LogP3.08
Rot. Bonds2

About 4-[4-(chloromethyl)phenyl]-1,3-oxazole

4-[4-(chloromethyl)phenyl]-1,3-oxazole (PubChem CID 118663219) has the molecular formula C10H8ClNO and a molecular weight of 193.63 g/mol. Its IUPAC name is 4-[4-(chloromethyl)phenyl]-1,3-oxazole.

Molecular Properties

Compound Name4-[4-(chloromethyl)phenyl]-1,3-oxazole
PubChem CID118663219
Molecular FormulaC10H8ClNO
Molecular Weight193.63 g/mol
Exact Mass193.03
IUPAC Name4-[4-(chloromethyl)phenyl]-1,3-oxazole
SMILESClCc1ccc(-c2cocn2)cc1
InChIInChI=1S/C10H8ClNO/c11-5-8-1-3-9(4-2-8)10-6-13-7-12-10/h1-4,6-7H,5H2
InChIKeyIIBJORSCERKTFS-UHFFFAOYSA-N
XLogP3.08
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.63
LogP ≤ 53.08
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-[4-(chloromethyl)phenyl]-1,3-oxazole?
The IUPAC name of 4-[4-(chloromethyl)phenyl]-1,3-oxazole (CID 118663219) is 4-[4-(chloromethyl)phenyl]-1,3-oxazole.
What is the SMILES notation for 4-[4-(chloromethyl)phenyl]-1,3-oxazole?
The canonical SMILES for 4-[4-(chloromethyl)phenyl]-1,3-oxazole is ClCc1ccc(-c2cocn2)cc1.
What is the InChIKey of 4-[4-(chloromethyl)phenyl]-1,3-oxazole?
The InChIKey is IIBJORSCERKTFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO/c11-5-8-1-3-9(4-2-8)10-6-13-7-12-10/h1-4,6-7H,5H2.
What are the key properties of 4-[4-(chloromethyl)phenyl]-1,3-oxazole?
4-[4-(chloromethyl)phenyl]-1,3-oxazole has a molecular weight of 193.63 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(chloromethyl)phenyl]-1,3-oxazole is sourced from PubChem (CID 118663219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).