4-(chloromethyl)-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-1,3-oxazole

C14H20ClNO2 — CID 113377544

IUPAC4-(chloromethyl)-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-1,3-oxazole
SMILESCC1(C)C2CCC1(C)C(Oc1nc(CCl)co1)C2
InChIInChI=1S/C14H20ClNO2/c1-13(2)9-4-5-14(13,3)11(6-9)18-12-16-10(7-15)8-17-12/h8-9,11H,4-7H2,1-3H3
InChIKeyULPBOUSQNJDLNY-UHFFFAOYSA-N
MW269.77 g/mol
LogP4.01
Rot. Bonds3

About 4-(chloromethyl)-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-1,3-oxazole

4-(chloromethyl)-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-1,3-oxazole (PubChem CID 113377544) has the molecular formula C14H20ClNO2 and a molecular weight of 269.77 g/mol. Its IUPAC name is 4-(chloromethyl)-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-1,3-oxazole.

Molecular Properties

Compound Name4-(chloromethyl)-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-1,3-oxazole
PubChem CID113377544
Molecular FormulaC14H20ClNO2
Molecular Weight269.77 g/mol
Exact Mass269.12
IUPAC Name4-(chloromethyl)-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-1,3-oxazole
SMILESCC1(C)C2CCC1(C)C(Oc1nc(CCl)co1)C2
InChIInChI=1S/C14H20ClNO2/c1-13(2)9-4-5-14(13,3)11(6-9)18-12-16-10(7-15)8-17-12/h8-9,11H,4-7H2,1-3H3
InChIKeyULPBOUSQNJDLNY-UHFFFAOYSA-N
XLogP4.01
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.77
LogP ≤ 54.01
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)-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-1,3-oxazole?
The IUPAC name of 4-(chloromethyl)-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-1,3-oxazole (CID 113377544) is 4-(chloromethyl)-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-1,3-oxazole.
What is the SMILES notation for 4-(chloromethyl)-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-1,3-oxazole?
The canonical SMILES for 4-(chloromethyl)-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-1,3-oxazole is CC1(C)C2CCC1(C)C(Oc1nc(CCl)co1)C2.
What is the InChIKey of 4-(chloromethyl)-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-1,3-oxazole?
The InChIKey is ULPBOUSQNJDLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO2/c1-13(2)9-4-5-14(13,3)11(6-9)18-12-16-10(7-15)8-17-12/h8-9,11H,4-7H2,1-3H3.
What are the key properties of 4-(chloromethyl)-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-1,3-oxazole?
4-(chloromethyl)-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-1,3-oxazole has a molecular weight of 269.77 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-1,3-oxazole is sourced from PubChem (CID 113377544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).