4-(chloromethyl)-5-cyclopropyl-3-(oxan-4-yl)-1,2-oxazole

C12H16ClNO2 — CID 134284389

IUPAC4-(chloromethyl)-5-cyclopropyl-3-(oxan-4-yl)-1,2-oxazole
SMILESClCc1c(C2CCOCC2)noc1C1CC1
InChIInChI=1S/C12H16ClNO2/c13-7-10-11(8-3-5-15-6-4-8)14-16-12(10)9-1-2-9/h8-9H,1-7H2
InChIKeyPEHXBLVLHQRLJW-UHFFFAOYSA-N
MW241.72 g/mol
LogP3.18
Rot. Bonds3

About 4-(chloromethyl)-5-cyclopropyl-3-(oxan-4-yl)-1,2-oxazole

4-(chloromethyl)-5-cyclopropyl-3-(oxan-4-yl)-1,2-oxazole (PubChem CID 134284389) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is 4-(chloromethyl)-5-cyclopropyl-3-(oxan-4-yl)-1,2-oxazole.

Molecular Properties

Compound Name4-(chloromethyl)-5-cyclopropyl-3-(oxan-4-yl)-1,2-oxazole
PubChem CID134284389
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Name4-(chloromethyl)-5-cyclopropyl-3-(oxan-4-yl)-1,2-oxazole
SMILESClCc1c(C2CCOCC2)noc1C1CC1
InChIInChI=1S/C12H16ClNO2/c13-7-10-11(8-3-5-15-6-4-8)14-16-12(10)9-1-2-9/h8-9H,1-7H2
InChIKeyPEHXBLVLHQRLJW-UHFFFAOYSA-N
XLogP3.18
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(chloromethyl)-5-cyclopropyl-3-(oxan-4-yl)-1,2-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 4-(chloromethyl)-5-cyclopropyl-3-(oxan-4-yl)-1,2-oxazole?
The IUPAC name of 4-(chloromethyl)-5-cyclopropyl-3-(oxan-4-yl)-1,2-oxazole (CID 134284389) is 4-(chloromethyl)-5-cyclopropyl-3-(oxan-4-yl)-1,2-oxazole.
What is the SMILES notation for 4-(chloromethyl)-5-cyclopropyl-3-(oxan-4-yl)-1,2-oxazole?
The canonical SMILES for 4-(chloromethyl)-5-cyclopropyl-3-(oxan-4-yl)-1,2-oxazole is ClCc1c(C2CCOCC2)noc1C1CC1.
What is the InChIKey of 4-(chloromethyl)-5-cyclopropyl-3-(oxan-4-yl)-1,2-oxazole?
The InChIKey is PEHXBLVLHQRLJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2/c13-7-10-11(8-3-5-15-6-4-8)14-16-12(10)9-1-2-9/h8-9H,1-7H2.
What are the key properties of 4-(chloromethyl)-5-cyclopropyl-3-(oxan-4-yl)-1,2-oxazole?
4-(chloromethyl)-5-cyclopropyl-3-(oxan-4-yl)-1,2-oxazole has a molecular weight of 241.72 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-5-cyclopropyl-3-(oxan-4-yl)-1,2-oxazole is sourced from PubChem (CID 134284389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).