2-tert-butyl-3H-1,2-benzoxazole

C11H15NO — CID 86109552

IUPAC2-tert-butyl-3H-1,2-benzoxazole
SMILESCC(C)(C)N1Cc2ccccc2O1
InChIInChI=1S/C11H15NO/c1-11(2,3)12-8-9-6-4-5-7-10(9)13-12/h4-7H,8H2,1-3H3
InChIKeyZFKLXANTUAPTTL-UHFFFAOYSA-N
MW177.25 g/mol
LogP2.59
Rot. Bonds

About 2-tert-butyl-3H-1,2-benzoxazole

2-tert-butyl-3H-1,2-benzoxazole (PubChem CID 86109552) has the molecular formula C11H15NO and a molecular weight of 177.25 g/mol. Its IUPAC name is 2-tert-butyl-3H-1,2-benzoxazole.

Molecular Properties

Compound Name2-tert-butyl-3H-1,2-benzoxazole
PubChem CID86109552
Molecular FormulaC11H15NO
Molecular Weight177.25 g/mol
Exact Mass177.12
IUPAC Name2-tert-butyl-3H-1,2-benzoxazole
SMILESCC(C)(C)N1Cc2ccccc2O1
InChIInChI=1S/C11H15NO/c1-11(2,3)12-8-9-6-4-5-7-10(9)13-12/h4-7H,8H2,1-3H3
InChIKeyZFKLXANTUAPTTL-UHFFFAOYSA-N
XLogP2.59
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-hydroxy-3H-1,2-benzoxazole
CID 91041967
2-sulfanyl-3H-1,2-benzoxazole
CID 19388214
11-methyl-10,12-dihydrobenzo[b][1,5]benzoxazocine
CID 102106575
(4E)-4-benzylidene-2-tert-butyl-1,2-oxazolidin-5-one
CID 54762435
3-(2,4-dihydro-1,3-benzoxazin-3-ylmethyl)-2,4-dihydro-1,3-benzoxazine;ethane
CID 162155104
2,2-dimethyl-4-propan-2-yl-3,5-dihydro-1,4-benzoxazepine
CID 130304754
5-iodo-6H-benzo[b][1,4]benzoxazepine
CID 142383988
4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2,2-dimethylbutan-1-amine
CID 65247542
3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N,2,2-trimethylpropan-1-amine
CID 63192911
4-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine
CID 59897847
2-amino-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylpropanenitrile
CID 63193160
2-oxido-1,3-dihydroisoindole
CID 87431106

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3H-1,2-benzoxazole?
The IUPAC name of 2-tert-butyl-3H-1,2-benzoxazole (CID 86109552) is 2-tert-butyl-3H-1,2-benzoxazole.
What is the SMILES notation for 2-tert-butyl-3H-1,2-benzoxazole?
The canonical SMILES for 2-tert-butyl-3H-1,2-benzoxazole is CC(C)(C)N1Cc2ccccc2O1.
What is the InChIKey of 2-tert-butyl-3H-1,2-benzoxazole?
The InChIKey is ZFKLXANTUAPTTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO/c1-11(2,3)12-8-9-6-4-5-7-10(9)13-12/h4-7H,8H2,1-3H3.
What are the key properties of 2-tert-butyl-3H-1,2-benzoxazole?
2-tert-butyl-3H-1,2-benzoxazole has a molecular weight of 177.25 g/mol, XLogP of 2.59, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3H-1,2-benzoxazole is sourced from PubChem (CID 86109552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).