5-(4-tert-butyl-3-pyridinyl)-3-(chloromethyl)-1,2-oxazole

C13H15ClN2O — CID 173098371

IUPAC5-(4-tert-butyl-3-pyridinyl)-3-(chloromethyl)-1,2-oxazole
SMILESCC(C)(C)c1ccncc1-c1cc(CCl)no1
InChIInChI=1S/C13H15ClN2O/c1-13(2,3)11-4-5-15-8-10(11)12-6-9(7-14)16-17-12/h4-6,8H,7H2,1-3H3
InChIKeyINJTXFZKHLKWTA-UHFFFAOYSA-N
MW250.73 g/mol
LogP3.77
Rot. Bonds2

About 5-(4-tert-butyl-3-pyridinyl)-3-(chloromethyl)-1,2-oxazole

5-(4-tert-butyl-3-pyridinyl)-3-(chloromethyl)-1,2-oxazole (PubChem CID 173098371) has the molecular formula C13H15ClN2O and a molecular weight of 250.73 g/mol. Its IUPAC name is 5-(4-tert-butyl-3-pyridinyl)-3-(chloromethyl)-1,2-oxazole.

Molecular Properties

Compound Name5-(4-tert-butyl-3-pyridinyl)-3-(chloromethyl)-1,2-oxazole
PubChem CID173098371
Molecular FormulaC13H15ClN2O
Molecular Weight250.73 g/mol
Exact Mass250.09
IUPAC Name5-(4-tert-butyl-3-pyridinyl)-3-(chloromethyl)-1,2-oxazole
SMILESCC(C)(C)c1ccncc1-c1cc(CCl)no1
InChIInChI=1S/C13H15ClN2O/c1-13(2,3)11-4-5-15-8-10(11)12-6-9(7-14)16-17-12/h4-6,8H,7H2,1-3H3
InChIKeyINJTXFZKHLKWTA-UHFFFAOYSA-N
XLogP3.77
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.73
LogP ≤ 53.77
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 5-(4-tert-butyl-3-pyridinyl)-3-(chloromethyl)-1,2-oxazole?
The IUPAC name of 5-(4-tert-butyl-3-pyridinyl)-3-(chloromethyl)-1,2-oxazole (CID 173098371) is 5-(4-tert-butyl-3-pyridinyl)-3-(chloromethyl)-1,2-oxazole.
What is the SMILES notation for 5-(4-tert-butyl-3-pyridinyl)-3-(chloromethyl)-1,2-oxazole?
The canonical SMILES for 5-(4-tert-butyl-3-pyridinyl)-3-(chloromethyl)-1,2-oxazole is CC(C)(C)c1ccncc1-c1cc(CCl)no1.
What is the InChIKey of 5-(4-tert-butyl-3-pyridinyl)-3-(chloromethyl)-1,2-oxazole?
The InChIKey is INJTXFZKHLKWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O/c1-13(2,3)11-4-5-15-8-10(11)12-6-9(7-14)16-17-12/h4-6,8H,7H2,1-3H3.
What are the key properties of 5-(4-tert-butyl-3-pyridinyl)-3-(chloromethyl)-1,2-oxazole?
5-(4-tert-butyl-3-pyridinyl)-3-(chloromethyl)-1,2-oxazole has a molecular weight of 250.73 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butyl-3-pyridinyl)-3-(chloromethyl)-1,2-oxazole is sourced from PubChem (CID 173098371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).