5-tert-butyl-6-propan-2-yl-1,2-benzoxazole

C14H19NO — CID 90145716

IUPAC5-tert-butyl-6-propan-2-yl-1,2-benzoxazole
SMILESCC(C)c1cc2oncc2cc1C(C)(C)C
InChIInChI=1S/C14H19NO/c1-9(2)11-7-13-10(8-15-16-13)6-12(11)14(3,4)5/h6-9H,1-5H3
InChIKeyXDGQETCTOWANSV-UHFFFAOYSA-N
MW217.31 g/mol
LogP4.25
Rot. Bonds1

About 5-tert-butyl-6-propan-2-yl-1,2-benzoxazole

5-tert-butyl-6-propan-2-yl-1,2-benzoxazole (PubChem CID 90145716) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is 5-tert-butyl-6-propan-2-yl-1,2-benzoxazole.

Molecular Properties

Compound Name5-tert-butyl-6-propan-2-yl-1,2-benzoxazole
PubChem CID90145716
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name5-tert-butyl-6-propan-2-yl-1,2-benzoxazole
SMILESCC(C)c1cc2oncc2cc1C(C)(C)C
InChIInChI=1S/C14H19NO/c1-9(2)11-7-13-10(8-15-16-13)6-12(11)14(3,4)5/h6-9H,1-5H3
InChIKeyXDGQETCTOWANSV-UHFFFAOYSA-N
XLogP4.25
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-6-propan-2-yl-1,2-benzoxazole?
The IUPAC name of 5-tert-butyl-6-propan-2-yl-1,2-benzoxazole (CID 90145716) is 5-tert-butyl-6-propan-2-yl-1,2-benzoxazole.
What is the SMILES notation for 5-tert-butyl-6-propan-2-yl-1,2-benzoxazole?
The canonical SMILES for 5-tert-butyl-6-propan-2-yl-1,2-benzoxazole is CC(C)c1cc2oncc2cc1C(C)(C)C.
What is the InChIKey of 5-tert-butyl-6-propan-2-yl-1,2-benzoxazole?
The InChIKey is XDGQETCTOWANSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO/c1-9(2)11-7-13-10(8-15-16-13)6-12(11)14(3,4)5/h6-9H,1-5H3.
What are the key properties of 5-tert-butyl-6-propan-2-yl-1,2-benzoxazole?
5-tert-butyl-6-propan-2-yl-1,2-benzoxazole has a molecular weight of 217.31 g/mol, XLogP of 4.25, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-6-propan-2-yl-1,2-benzoxazole is sourced from PubChem (CID 90145716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).