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

C9H12ClNO2 — CID 65179919

IUPAC2-(chloromethyl)-5-(oxan-4-yl)-1,3-oxazole
SMILESClCc1ncc(C2CCOCC2)o1
InChIInChI=1S/C9H12ClNO2/c10-5-9-11-6-8(13-9)7-1-3-12-4-2-7/h6-7H,1-5H2
InChIKeyVYPPYKFCOLBVSY-UHFFFAOYSA-N
MW201.65 g/mol
LogP2.31
Rot. Bonds2

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

2-(chloromethyl)-5-(oxan-4-yl)-1,3-oxazole (PubChem CID 65179919) has the molecular formula C9H12ClNO2 and a molecular weight of 201.65 g/mol. Its IUPAC name is 2-(chloromethyl)-5-(oxan-4-yl)-1,3-oxazole.

Molecular Properties

Compound Name2-(chloromethyl)-5-(oxan-4-yl)-1,3-oxazole
PubChem CID65179919
Molecular FormulaC9H12ClNO2
Molecular Weight201.65 g/mol
Exact Mass201.06
IUPAC Name2-(chloromethyl)-5-(oxan-4-yl)-1,3-oxazole
SMILESClCc1ncc(C2CCOCC2)o1
InChIInChI=1S/C9H12ClNO2/c10-5-9-11-6-8(13-9)7-1-3-12-4-2-7/h6-7H,1-5H2
InChIKeyVYPPYKFCOLBVSY-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 2-(chloromethyl)-5-(oxan-4-yl)-1,3-oxazole?
The IUPAC name of 2-(chloromethyl)-5-(oxan-4-yl)-1,3-oxazole (CID 65179919) is 2-(chloromethyl)-5-(oxan-4-yl)-1,3-oxazole.
What is the SMILES notation for 2-(chloromethyl)-5-(oxan-4-yl)-1,3-oxazole?
The canonical SMILES for 2-(chloromethyl)-5-(oxan-4-yl)-1,3-oxazole is ClCc1ncc(C2CCOCC2)o1.
What is the InChIKey of 2-(chloromethyl)-5-(oxan-4-yl)-1,3-oxazole?
The InChIKey is VYPPYKFCOLBVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClNO2/c10-5-9-11-6-8(13-9)7-1-3-12-4-2-7/h6-7H,1-5H2.
What are the key properties of 2-(chloromethyl)-5-(oxan-4-yl)-1,3-oxazole?
2-(chloromethyl)-5-(oxan-4-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 2-(chloromethyl)-5-(oxan-4-yl)-1,3-oxazole is sourced from PubChem (CID 65179919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).