2-butan-2-yl-4-(chloromethyl)-1,3-oxazole

C8H12ClNO — CID 15726803

IUPAC2-butan-2-yl-4-(chloromethyl)-1,3-oxazole
SMILESCCC(C)c1nc(CCl)co1
InChIInChI=1S/C8H12ClNO/c1-3-6(2)8-10-7(4-9)5-11-8/h5-6H,3-4H2,1-2H3
InChIKeyBEPFUFACAGXPKN-UHFFFAOYSA-N
MW173.64 g/mol
LogP2.93
Rot. Bonds3

About 2-butan-2-yl-4-(chloromethyl)-1,3-oxazole

2-butan-2-yl-4-(chloromethyl)-1,3-oxazole (PubChem CID 15726803) has the molecular formula C8H12ClNO and a molecular weight of 173.64 g/mol. Its IUPAC name is 2-butan-2-yl-4-(chloromethyl)-1,3-oxazole.

Molecular Properties

Compound Name2-butan-2-yl-4-(chloromethyl)-1,3-oxazole
PubChem CID15726803
Molecular FormulaC8H12ClNO
Molecular Weight173.64 g/mol
Exact Mass173.06
IUPAC Name2-butan-2-yl-4-(chloromethyl)-1,3-oxazole
SMILESCCC(C)c1nc(CCl)co1
InChIInChI=1S/C8H12ClNO/c1-3-6(2)8-10-7(4-9)5-11-8/h5-6H,3-4H2,1-2H3
InChIKeyBEPFUFACAGXPKN-UHFFFAOYSA-N
XLogP2.93
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.64
LogP ≤ 52.93
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-butan-2-yl-4-(chloromethyl)-1,3-oxazole?
The IUPAC name of 2-butan-2-yl-4-(chloromethyl)-1,3-oxazole (CID 15726803) is 2-butan-2-yl-4-(chloromethyl)-1,3-oxazole.
What is the SMILES notation for 2-butan-2-yl-4-(chloromethyl)-1,3-oxazole?
The canonical SMILES for 2-butan-2-yl-4-(chloromethyl)-1,3-oxazole is CCC(C)c1nc(CCl)co1.
What is the InChIKey of 2-butan-2-yl-4-(chloromethyl)-1,3-oxazole?
The InChIKey is BEPFUFACAGXPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClNO/c1-3-6(2)8-10-7(4-9)5-11-8/h5-6H,3-4H2,1-2H3.
What are the key properties of 2-butan-2-yl-4-(chloromethyl)-1,3-oxazole?
2-butan-2-yl-4-(chloromethyl)-1,3-oxazole has a molecular weight of 173.64 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-4-(chloromethyl)-1,3-oxazole is sourced from PubChem (CID 15726803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).