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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Related Compounds

1,2-Benzisoxazole
CID 71073
(6aR,11aS)-7,7,11a-trimethyl-4-propan-2-yl-5,6,6a,11-tetrahydronaphtho[1,2-f][1,2]benzoxazol-3-ol
CID 71458440
4-Prop-2-enyl-2-(7-prop-2-enyl-1,2-benzoxazol-5-yl)phenol
CID 155528105
(1-(1,2-Benzoxazol-5-yl)propan-2-yl)(methyl)amine hydrochloride
CID 155977769
3,5-Dimethyl-4-(trifluoromethyl)-1,2-benzoxazole
CID 171919107
3-(2,6-Dimethylphenyl)-1,2-benzoxazole
CID 13127038
Benzo[g][1,2]benzoxazole
CID 11030249
Phenanthro[9,10-d]isoxazole
CID 12076497
Naphtho[1,2-d]isoxazole
CID 15132611
5-Methyl-1,2-benzoxazole
CID 21188973
Anthraisoxazole
CID 129795820
1-[3-(6-Fluoro-1,2-benzoxazol-4-yl)propyl]piperidin-4-one
CID 20480614

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).