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

C8H12ClNO — CID 22169510

IUPAC2-tert-butyl-4-(chloromethyl)-1,3-oxazole
SMILESCC(C)(C)c1nc(CCl)co1
InChIInChI=1S/C8H12ClNO/c1-8(2,3)7-10-6(4-9)5-11-7/h5H,4H2,1-3H3
InChIKeyJMIGYIRQBGPJLG-UHFFFAOYSA-N
MW173.64 g/mol
LogP2.71
Rot. Bonds1

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

2-tert-butyl-4-(chloromethyl)-1,3-oxazole (PubChem CID 22169510) has the molecular formula C8H12ClNO and a molecular weight of 173.64 g/mol. Its IUPAC name is 2-tert-butyl-4-(chloromethyl)-1,3-oxazole.

Molecular Properties

Compound Name2-tert-butyl-4-(chloromethyl)-1,3-oxazole
PubChem CID22169510
Molecular FormulaC8H12ClNO
Molecular Weight173.64 g/mol
Exact Mass173.06
IUPAC Name2-tert-butyl-4-(chloromethyl)-1,3-oxazole
SMILESCC(C)(C)c1nc(CCl)co1
InChIInChI=1S/C8H12ClNO/c1-8(2,3)7-10-6(4-9)5-11-7/h5H,4H2,1-3H3
InChIKeyJMIGYIRQBGPJLG-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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Related Compounds

2,4-Dimethyloxazole
CID 138961
4-Methyl-2-propyl-1,3-oxazole
CID 528409
2-Ethyl-4-methyloxazole
CID 528405
4-(Chloromethyl)-2-(propan-2-yl)-1,3-oxazole
CID 2763291
4-(Chloromethyl)-2-methyl-1,3-oxazole
CID 21698321
4-(Chloromethyl)-2-cyclopropyl-1,3-oxazole
CID 58044319
2-Tert-butyl-1,3-oxazole-4-carbonitrile
CID 82651497
2-Tert-butyl-4-(trifluoromethyl)-1,3-oxazole
CID 58689786
Ethane;2-ethyl-4-(trifluoromethyl)-1,3-oxazole
CID 142624592
Ethane;2-propan-2-yl-4-(trifluoromethyl)-1,3-oxazole
CID 168208435
4-(Difluoromethyl)-2-propan-2-yl-1,3-oxazole
CID 177327580
2-Isopropyl-4(5)-methyloxazole
CID 53705397

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-(chloromethyl)-1,3-oxazole?
The IUPAC name of 2-tert-butyl-4-(chloromethyl)-1,3-oxazole (CID 22169510) is 2-tert-butyl-4-(chloromethyl)-1,3-oxazole.
What is the SMILES notation for 2-tert-butyl-4-(chloromethyl)-1,3-oxazole?
The canonical SMILES for 2-tert-butyl-4-(chloromethyl)-1,3-oxazole is CC(C)(C)c1nc(CCl)co1.
What is the InChIKey of 2-tert-butyl-4-(chloromethyl)-1,3-oxazole?
The InChIKey is JMIGYIRQBGPJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClNO/c1-8(2,3)7-10-6(4-9)5-11-7/h5H,4H2,1-3H3.
What are the key properties of 2-tert-butyl-4-(chloromethyl)-1,3-oxazole?
2-tert-butyl-4-(chloromethyl)-1,3-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 2-tert-butyl-4-(chloromethyl)-1,3-oxazole is sourced from PubChem (CID 22169510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).