2-tert-butyl-6-chloro-5-methoxy-1,3-benzoxazole

C12H14ClNO2 — CID 157153349

IUPAC2-tert-butyl-6-chloro-5-methoxy-1,3-benzoxazole
SMILESCOc1cc2nc(C(C)(C)C)oc2cc1Cl
InChIInChI=1S/C12H14ClNO2/c1-12(2,3)11-14-8-6-9(15-4)7(13)5-10(8)16-11/h5-6H,1-4H3
InChIKeyACRPXBNHGNLZIK-UHFFFAOYSA-N
MW239.70 g/mol
LogP3.79
Rot. Bonds1

About 2-tert-butyl-6-chloro-5-methoxy-1,3-benzoxazole

2-tert-butyl-6-chloro-5-methoxy-1,3-benzoxazole (PubChem CID 157153349) has the molecular formula C12H14ClNO2 and a molecular weight of 239.70 g/mol. Its IUPAC name is 2-tert-butyl-6-chloro-5-methoxy-1,3-benzoxazole.

Molecular Properties

Compound Name2-tert-butyl-6-chloro-5-methoxy-1,3-benzoxazole
PubChem CID157153349
Molecular FormulaC12H14ClNO2
Molecular Weight239.70 g/mol
Exact Mass239.07
IUPAC Name2-tert-butyl-6-chloro-5-methoxy-1,3-benzoxazole
SMILESCOc1cc2nc(C(C)(C)C)oc2cc1Cl
InChIInChI=1S/C12H14ClNO2/c1-12(2,3)11-14-8-6-9(15-4)7(13)5-10(8)16-11/h5-6H,1-4H3
InChIKeyACRPXBNHGNLZIK-UHFFFAOYSA-N
XLogP3.79
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.70
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-tert-butyl-1,3-benzoxazol-6-amine
CID 39112039
5,6-dichloro-N-(4,5-dichloro-2-methoxyphenyl)-1,3-benzoxazol-2-amine
CID 139785868
6-chloro-2-(2,2-dimethylpropyl)-5-methyl-1,3-benzoxazole
CID 82231776
2-tert-butyl-7-chloro-1,3-benzoxazole
CID 119084711
2,5-dichloro-6-methoxy-1,3-benzothiazole
CID 83841308
methyl 2-(2-tert-butyl-1,3-benzoxazol-5-yl)-2-hydroxyacetate
CID 117412370
methyl 3-[(2-tert-butyl-1,3-benzoxazol-5-yl)sulfamoyl]-4-chlorobenzoate
CID 39343393
2-tert-butyl-6-(2-methylbutan-2-yl)-1,3-benzoxazole
CID 122642759
2-tert-butyl-5-chloro-4-methoxyphenol
CID 134599266
5-chloro-2-(2-methylsulfonylpropan-2-yl)-1,3-benzoxazol-6-amine
CID 113331617
2-(2-tert-butyl-1,3-benzoxazol-5-yl)acetaldehyde
CID 84682785
N-(2-tert-butyl-1,3-benzoxazol-5-yl)-4-methoxy-3-nitrobenzamide
CID 55620071

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-chloro-5-methoxy-1,3-benzoxazole?
The IUPAC name of 2-tert-butyl-6-chloro-5-methoxy-1,3-benzoxazole (CID 157153349) is 2-tert-butyl-6-chloro-5-methoxy-1,3-benzoxazole.
What is the SMILES notation for 2-tert-butyl-6-chloro-5-methoxy-1,3-benzoxazole?
The canonical SMILES for 2-tert-butyl-6-chloro-5-methoxy-1,3-benzoxazole is COc1cc2nc(C(C)(C)C)oc2cc1Cl.
What is the InChIKey of 2-tert-butyl-6-chloro-5-methoxy-1,3-benzoxazole?
The InChIKey is ACRPXBNHGNLZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO2/c1-12(2,3)11-14-8-6-9(15-4)7(13)5-10(8)16-11/h5-6H,1-4H3.
What are the key properties of 2-tert-butyl-6-chloro-5-methoxy-1,3-benzoxazole?
2-tert-butyl-6-chloro-5-methoxy-1,3-benzoxazole has a molecular weight of 239.70 g/mol, XLogP of 3.79, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-chloro-5-methoxy-1,3-benzoxazole is sourced from PubChem (CID 157153349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).