4-tert-butyl-3-(chloromethyl)-1,2-oxazole

C8H12ClNO — CID 146050087

IUPAC4-tert-butyl-3-(chloromethyl)-1,2-oxazole
SMILESCC(C)(C)c1conc1CCl
InChIInChI=1S/C8H12ClNO/c1-8(2,3)6-5-11-10-7(6)4-9/h5H,4H2,1-3H3
InChIKeyNNYUTDFRZHHPTM-UHFFFAOYSA-N
MW173.64 g/mol
LogP2.71
Rot. Bonds1

About 4-tert-butyl-3-(chloromethyl)-1,2-oxazole

4-tert-butyl-3-(chloromethyl)-1,2-oxazole (PubChem CID 146050087) has the molecular formula C8H12ClNO and a molecular weight of 173.64 g/mol. Its IUPAC name is 4-tert-butyl-3-(chloromethyl)-1,2-oxazole.

Molecular Properties

Compound Name4-tert-butyl-3-(chloromethyl)-1,2-oxazole
PubChem CID146050087
Molecular FormulaC8H12ClNO
Molecular Weight173.64 g/mol
Exact Mass173.06
IUPAC Name4-tert-butyl-3-(chloromethyl)-1,2-oxazole
SMILESCC(C)(C)c1conc1CCl
InChIInChI=1S/C8H12ClNO/c1-8(2,3)6-5-11-10-7(6)4-9/h5H,4H2,1-3H3
InChIKeyNNYUTDFRZHHPTM-UHFFFAOYSA-N
XLogP2.71
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.64
LogP ≤ 52.71
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-tert-butyl-3-(chloromethyl)-1,2-oxazole?
The IUPAC name of 4-tert-butyl-3-(chloromethyl)-1,2-oxazole (CID 146050087) is 4-tert-butyl-3-(chloromethyl)-1,2-oxazole.
What is the SMILES notation for 4-tert-butyl-3-(chloromethyl)-1,2-oxazole?
The canonical SMILES for 4-tert-butyl-3-(chloromethyl)-1,2-oxazole is CC(C)(C)c1conc1CCl.
What is the InChIKey of 4-tert-butyl-3-(chloromethyl)-1,2-oxazole?
The InChIKey is NNYUTDFRZHHPTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClNO/c1-8(2,3)6-5-11-10-7(6)4-9/h5H,4H2,1-3H3.
What are the key properties of 4-tert-butyl-3-(chloromethyl)-1,2-oxazole?
4-tert-butyl-3-(chloromethyl)-1,2-oxazole has a molecular weight of 173.64 g/mol, XLogP of 2.71, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-(chloromethyl)-1,2-oxazole is sourced from PubChem (CID 146050087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).