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

C8H12ClNO — CID 119031683

IUPAC5-(chloromethyl)-4-methyl-2-propan-2-yl-1,3-oxazole
SMILESCc1nc(C(C)C)oc1CCl
InChIInChI=1S/C8H12ClNO/c1-5(2)8-10-6(3)7(4-9)11-8/h5H,4H2,1-3H3
InChIKeyBXLIOMMDBGHAAN-UHFFFAOYSA-N
MW173.64 g/mol
LogP2.85
Rot. Bonds2

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

5-(chloromethyl)-4-methyl-2-propan-2-yl-1,3-oxazole (PubChem CID 119031683) has the molecular formula C8H12ClNO and a molecular weight of 173.64 g/mol. Its IUPAC name is 5-(chloromethyl)-4-methyl-2-propan-2-yl-1,3-oxazole.

Molecular Properties

Compound Name5-(chloromethyl)-4-methyl-2-propan-2-yl-1,3-oxazole
PubChem CID119031683
Molecular FormulaC8H12ClNO
Molecular Weight173.64 g/mol
Exact Mass173.06
IUPAC Name5-(chloromethyl)-4-methyl-2-propan-2-yl-1,3-oxazole
SMILESCc1nc(C(C)C)oc1CCl
InChIInChI=1S/C8H12ClNO/c1-5(2)8-10-6(3)7(4-9)11-8/h5H,4H2,1-3H3
InChIKeyBXLIOMMDBGHAAN-UHFFFAOYSA-N
XLogP2.85
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.64
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 5-(chloromethyl)-4-methyl-2-propan-2-yl-1,3-oxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-4-methyl-2-propan-2-yl-1,3-oxazole?
The IUPAC name of 5-(chloromethyl)-4-methyl-2-propan-2-yl-1,3-oxazole (CID 119031683) is 5-(chloromethyl)-4-methyl-2-propan-2-yl-1,3-oxazole.
What is the SMILES notation for 5-(chloromethyl)-4-methyl-2-propan-2-yl-1,3-oxazole?
The canonical SMILES for 5-(chloromethyl)-4-methyl-2-propan-2-yl-1,3-oxazole is Cc1nc(C(C)C)oc1CCl.
What is the InChIKey of 5-(chloromethyl)-4-methyl-2-propan-2-yl-1,3-oxazole?
The InChIKey is BXLIOMMDBGHAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClNO/c1-5(2)8-10-6(3)7(4-9)11-8/h5H,4H2,1-3H3.
What are the key properties of 5-(chloromethyl)-4-methyl-2-propan-2-yl-1,3-oxazole?
5-(chloromethyl)-4-methyl-2-propan-2-yl-1,3-oxazole has a molecular weight of 173.64 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-4-methyl-2-propan-2-yl-1,3-oxazole is sourced from PubChem (CID 119031683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).