5-(2-bicyclo[2.2.1]heptanyl)-2-(2-chloroethyl)-1,3-oxazole

C12H16ClNO — CID 65179762

IUPAC5-(2-bicyclo[2.2.1]heptanyl)-2-(2-chloroethyl)-1,3-oxazole
SMILESClCCc1ncc(C2CC3CCC2C3)o1
InChIInChI=1S/C12H16ClNO/c13-4-3-12-14-7-11(15-12)10-6-8-1-2-9(10)5-8/h7-10H,1-6H2
InChIKeySKJHWEXLKFFDBV-UHFFFAOYSA-N
MW225.72 g/mol
LogP3.36
Rot. Bonds3

About 5-(2-bicyclo[2.2.1]heptanyl)-2-(2-chloroethyl)-1,3-oxazole

5-(2-bicyclo[2.2.1]heptanyl)-2-(2-chloroethyl)-1,3-oxazole (PubChem CID 65179762) has the molecular formula C12H16ClNO and a molecular weight of 225.72 g/mol. Its IUPAC name is 5-(2-bicyclo[2.2.1]heptanyl)-2-(2-chloroethyl)-1,3-oxazole.

Molecular Properties

Compound Name5-(2-bicyclo[2.2.1]heptanyl)-2-(2-chloroethyl)-1,3-oxazole
PubChem CID65179762
Molecular FormulaC12H16ClNO
Molecular Weight225.72 g/mol
Exact Mass225.09
IUPAC Name5-(2-bicyclo[2.2.1]heptanyl)-2-(2-chloroethyl)-1,3-oxazole
SMILESClCCc1ncc(C2CC3CCC2C3)o1
InChIInChI=1S/C12H16ClNO/c13-4-3-12-14-7-11(15-12)10-6-8-1-2-9(10)5-8/h7-10H,1-6H2
InChIKeySKJHWEXLKFFDBV-UHFFFAOYSA-N
XLogP3.36
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.72
LogP ≤ 53.36
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 5-(2-bicyclo[2.2.1]heptanyl)-2-(2-chloroethyl)-1,3-oxazole?
The IUPAC name of 5-(2-bicyclo[2.2.1]heptanyl)-2-(2-chloroethyl)-1,3-oxazole (CID 65179762) is 5-(2-bicyclo[2.2.1]heptanyl)-2-(2-chloroethyl)-1,3-oxazole.
What is the SMILES notation for 5-(2-bicyclo[2.2.1]heptanyl)-2-(2-chloroethyl)-1,3-oxazole?
The canonical SMILES for 5-(2-bicyclo[2.2.1]heptanyl)-2-(2-chloroethyl)-1,3-oxazole is ClCCc1ncc(C2CC3CCC2C3)o1.
What is the InChIKey of 5-(2-bicyclo[2.2.1]heptanyl)-2-(2-chloroethyl)-1,3-oxazole?
The InChIKey is SKJHWEXLKFFDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO/c13-4-3-12-14-7-11(15-12)10-6-8-1-2-9(10)5-8/h7-10H,1-6H2.
What are the key properties of 5-(2-bicyclo[2.2.1]heptanyl)-2-(2-chloroethyl)-1,3-oxazole?
5-(2-bicyclo[2.2.1]heptanyl)-2-(2-chloroethyl)-1,3-oxazole has a molecular weight of 225.72 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bicyclo[2.2.1]heptanyl)-2-(2-chloroethyl)-1,3-oxazole is sourced from PubChem (CID 65179762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).