2-(chloromethyl)-5-spiro[3.3]heptan-2-yl-1,3-oxazole

C11H14ClNO — CID 164660297

IUPAC2-(chloromethyl)-5-spiro[3.3]heptan-2-yl-1,3-oxazole
SMILESClCc1ncc(C2CC3(CCC3)C2)o1
InChIInChI=1S/C11H14ClNO/c12-6-10-13-7-9(14-10)8-4-11(5-8)2-1-3-11/h7-8H,1-6H2
InChIKeyKXLUUVHQDHHIQW-UHFFFAOYSA-N
MW211.69 g/mol
LogP3.46
Rot. Bonds2

About 2-(chloromethyl)-5-spiro[3.3]heptan-2-yl-1,3-oxazole

2-(chloromethyl)-5-spiro[3.3]heptan-2-yl-1,3-oxazole (PubChem CID 164660297) has the molecular formula C11H14ClNO and a molecular weight of 211.69 g/mol. Its IUPAC name is 2-(chloromethyl)-5-spiro[3.3]heptan-2-yl-1,3-oxazole.

Molecular Properties

Compound Name2-(chloromethyl)-5-spiro[3.3]heptan-2-yl-1,3-oxazole
PubChem CID164660297
Molecular FormulaC11H14ClNO
Molecular Weight211.69 g/mol
Exact Mass211.08
IUPAC Name2-(chloromethyl)-5-spiro[3.3]heptan-2-yl-1,3-oxazole
SMILESClCc1ncc(C2CC3(CCC3)C2)o1
InChIInChI=1S/C11H14ClNO/c12-6-10-13-7-9(14-10)8-4-11(5-8)2-1-3-11/h7-8H,1-6H2
InChIKeyKXLUUVHQDHHIQW-UHFFFAOYSA-N
XLogP3.46
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.69
LogP ≤ 53.46
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-(chloromethyl)-5-spiro[3.3]heptan-2-yl-1,3-oxazole?
The IUPAC name of 2-(chloromethyl)-5-spiro[3.3]heptan-2-yl-1,3-oxazole (CID 164660297) is 2-(chloromethyl)-5-spiro[3.3]heptan-2-yl-1,3-oxazole.
What is the SMILES notation for 2-(chloromethyl)-5-spiro[3.3]heptan-2-yl-1,3-oxazole?
The canonical SMILES for 2-(chloromethyl)-5-spiro[3.3]heptan-2-yl-1,3-oxazole is ClCc1ncc(C2CC3(CCC3)C2)o1.
What is the InChIKey of 2-(chloromethyl)-5-spiro[3.3]heptan-2-yl-1,3-oxazole?
The InChIKey is KXLUUVHQDHHIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO/c12-6-10-13-7-9(14-10)8-4-11(5-8)2-1-3-11/h7-8H,1-6H2.
What are the key properties of 2-(chloromethyl)-5-spiro[3.3]heptan-2-yl-1,3-oxazole?
2-(chloromethyl)-5-spiro[3.3]heptan-2-yl-1,3-oxazole has a molecular weight of 211.69 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-spiro[3.3]heptan-2-yl-1,3-oxazole is sourced from PubChem (CID 164660297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).