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

C9H12ClNO2 — CID 79762402

IUPAC4-(chloromethyl)-5-(2-methyloxolan-3-yl)-1,3-oxazole
SMILESCC1OCCC1c1ocnc1CCl
InChIInChI=1S/C9H12ClNO2/c1-6-7(2-3-12-6)9-8(4-10)11-5-13-9/h5-7H,2-4H2,1H3
InChIKeyJELVPGJCCGBXFR-UHFFFAOYSA-N
MW201.65 g/mol
LogP2.31
Rot. Bonds2

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

4-(chloromethyl)-5-(2-methyloxolan-3-yl)-1,3-oxazole (PubChem CID 79762402) has the molecular formula C9H12ClNO2 and a molecular weight of 201.65 g/mol. Its IUPAC name is 4-(chloromethyl)-5-(2-methyloxolan-3-yl)-1,3-oxazole.

Molecular Properties

Compound Name4-(chloromethyl)-5-(2-methyloxolan-3-yl)-1,3-oxazole
PubChem CID79762402
Molecular FormulaC9H12ClNO2
Molecular Weight201.65 g/mol
Exact Mass201.06
IUPAC Name4-(chloromethyl)-5-(2-methyloxolan-3-yl)-1,3-oxazole
SMILESCC1OCCC1c1ocnc1CCl
InChIInChI=1S/C9H12ClNO2/c1-6-7(2-3-12-6)9-8(4-10)11-5-13-9/h5-7H,2-4H2,1H3
InChIKeyJELVPGJCCGBXFR-UHFFFAOYSA-N
XLogP2.31
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.65
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(chloromethyl)-5-(2-methyloxolan-3-yl)-1,3-oxazole?
The IUPAC name of 4-(chloromethyl)-5-(2-methyloxolan-3-yl)-1,3-oxazole (CID 79762402) is 4-(chloromethyl)-5-(2-methyloxolan-3-yl)-1,3-oxazole.
What is the SMILES notation for 4-(chloromethyl)-5-(2-methyloxolan-3-yl)-1,3-oxazole?
The canonical SMILES for 4-(chloromethyl)-5-(2-methyloxolan-3-yl)-1,3-oxazole is CC1OCCC1c1ocnc1CCl.
What is the InChIKey of 4-(chloromethyl)-5-(2-methyloxolan-3-yl)-1,3-oxazole?
The InChIKey is JELVPGJCCGBXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClNO2/c1-6-7(2-3-12-6)9-8(4-10)11-5-13-9/h5-7H,2-4H2,1H3.
What are the key properties of 4-(chloromethyl)-5-(2-methyloxolan-3-yl)-1,3-oxazole?
4-(chloromethyl)-5-(2-methyloxolan-3-yl)-1,3-oxazole has a molecular weight of 201.65 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-5-(2-methyloxolan-3-yl)-1,3-oxazole is sourced from PubChem (CID 79762402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).