2-[chloro(phenyl)methyl]-5-(2,2,3,3-tetramethylcyclopropyl)-1,3,4-oxadiazole

C16H19ClN2O — CID 66476275

IUPAC2-[chloro(phenyl)methyl]-5-(2,2,3,3-tetramethylcyclopropyl)-1,3,4-oxadiazole
SMILESCC1(C)C(c2nnc(C(Cl)c3ccccc3)o2)C1(C)C
InChIInChI=1S/C16H19ClN2O/c1-15(2)12(16(15,3)4)14-19-18-13(20-14)11(17)10-8-6-5-7-9-10/h5-9,11-12H,1-4H3
InChIKeyUBSPPMAPHWPJHW-UHFFFAOYSA-N
MW290.79 g/mol
LogP4.55
Rot. Bonds3

About 2-[chloro(phenyl)methyl]-5-(2,2,3,3-tetramethylcyclopropyl)-1,3,4-oxadiazole

2-[chloro(phenyl)methyl]-5-(2,2,3,3-tetramethylcyclopropyl)-1,3,4-oxadiazole (PubChem CID 66476275) has the molecular formula C16H19ClN2O and a molecular weight of 290.79 g/mol. Its IUPAC name is 2-[chloro(phenyl)methyl]-5-(2,2,3,3-tetramethylcyclopropyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[chloro(phenyl)methyl]-5-(2,2,3,3-tetramethylcyclopropyl)-1,3,4-oxadiazole
PubChem CID66476275
Molecular FormulaC16H19ClN2O
Molecular Weight290.79 g/mol
Exact Mass290.12
IUPAC Name2-[chloro(phenyl)methyl]-5-(2,2,3,3-tetramethylcyclopropyl)-1,3,4-oxadiazole
SMILESCC1(C)C(c2nnc(C(Cl)c3ccccc3)o2)C1(C)C
InChIInChI=1S/C16H19ClN2O/c1-15(2)12(16(15,3)4)14-19-18-13(20-14)11(17)10-8-6-5-7-9-10/h5-9,11-12H,1-4H3
InChIKeyUBSPPMAPHWPJHW-UHFFFAOYSA-N
XLogP4.55
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.79
LogP ≤ 54.55
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-[chloro(phenyl)methyl]-5-(2,2,3,3-tetramethylcyclopropyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[chloro(phenyl)methyl]-5-(2,2,3,3-tetramethylcyclopropyl)-1,3,4-oxadiazole (CID 66476275) is 2-[chloro(phenyl)methyl]-5-(2,2,3,3-tetramethylcyclopropyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[chloro(phenyl)methyl]-5-(2,2,3,3-tetramethylcyclopropyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[chloro(phenyl)methyl]-5-(2,2,3,3-tetramethylcyclopropyl)-1,3,4-oxadiazole is CC1(C)C(c2nnc(C(Cl)c3ccccc3)o2)C1(C)C.
What is the InChIKey of 2-[chloro(phenyl)methyl]-5-(2,2,3,3-tetramethylcyclopropyl)-1,3,4-oxadiazole?
The InChIKey is UBSPPMAPHWPJHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O/c1-15(2)12(16(15,3)4)14-19-18-13(20-14)11(17)10-8-6-5-7-9-10/h5-9,11-12H,1-4H3.
What are the key properties of 2-[chloro(phenyl)methyl]-5-(2,2,3,3-tetramethylcyclopropyl)-1,3,4-oxadiazole?
2-[chloro(phenyl)methyl]-5-(2,2,3,3-tetramethylcyclopropyl)-1,3,4-oxadiazole has a molecular weight of 290.79 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro(phenyl)methyl]-5-(2,2,3,3-tetramethylcyclopropyl)-1,3,4-oxadiazole is sourced from PubChem (CID 66476275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).