6-tert-butyl-1,2-benzoxazole;6-tert-butyl-1,3-benzoxazole;6-tert-butyl-2-methyl-1,3-benzoxazole;6-tert-butyl-2-methylindazole;2-tert-butylpyrazine;2-tert-butylpyridine;3-tert-butylpyridine

C₇₂H₉₅N₉O₃ — CID 164973937

About 6-tert-butyl-1,2-benzoxazole;6-tert-butyl-1,3-benzoxazole;6-tert-butyl-2-methyl-1,3-benzoxazole;6-tert-butyl-2-methylindazole;2-tert-butylpyrazine;2-tert-butylpyridine;3-tert-butylpyridine

6-tert-butyl-1,2-benzoxazole;6-tert-butyl-1,3-benzoxazole;6-tert-butyl-2-methyl-1,3-benzoxazole;6-tert-butyl-2-methylindazole;2-tert-butylpyrazine;2-tert-butylpyridine;3-tert-butylpyridine (PubChem CID 164973937) has the molecular formula C₇₂H₉₅N₉O₃ and a molecular weight of 1134.61 g/mol. Its IUPAC name is 6-tert-butyl-1,2-benzoxazole;6-tert-butyl-1,3-benzoxazole;6-tert-butyl-2-methyl-1,3-benzoxazole;6-tert-butyl-2-methylindazole;2-tert-butylpyrazine;2-tert-butylpyridine;3-tert-butylpyridine.

Molecular Properties

• Compound Name: 6-tert-butyl-1,2-benzoxazole;6-tert-butyl-1,3-benzoxazole;6-tert-butyl-2-methyl-1,3-benzoxazole;6-tert-butyl-2-methylindazole;2-tert-butylpyrazine;2-tert-butylpyridine;3-tert-butylpyridine
• PubChem CID: 164973937
• Molecular Formula: C₇₂H₉₅N₉O₃
• Molecular Weight: 1134.61 g/mol
• Exact Mass: 1133.76
• IUPAC Name: 6-tert-butyl-1,2-benzoxazole;6-tert-butyl-1,3-benzoxazole;6-tert-butyl-2-methyl-1,3-benzoxazole;6-tert-butyl-2-methylindazole;2-tert-butylpyrazine;2-tert-butylpyridine;3-tert-butylpyridine
• SMILES: CC(C)(C)c1ccc2cnoc2c1.CC(C)(C)c1ccc2ncoc2c1.CC(C)(C)c1ccccn1.CC(C)(C)c1cccnc1.CC(C)(C)c1cnccn1.Cc1nc2ccc(C(C)(C)C)cc2o1.Cn1cc2ccc(C(C)(C)C)cc2n1
• InChI: InChI=1S/C12H16N2.C12H15NO.2C11H13NO.2C9H13N.C8H12N2/c1-12(2,3)10-6-5-9-8-14(4)13-11(9)7-10;1-8-13-10-6-5-9(12(2,3)4)7-11(10)14-8;1-11(2,3)9-5-4-8-7-12-13-10(8)6-9;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-9(2,3)8-5-4-6-10-7-8;1-9(2,3)8-6-4-5-7-10-8;1-8(2,3)7-6-9-4-5-10-7/h5-8H,1-4H3;5-7H,1-4H3;2*4-7H,1-3H3;2*4-7H,1-3H3;4-6H,1-3H3
• InChIKey: DMXDQXRYMSOVSQ-UHFFFAOYSA-N
• XLogP: 19.09
• TPSA: 147.47 Ų
• H-Bond Acceptors: 12
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1134.61
LogP ≤ 5	19.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-1,2-benzoxazole;6-tert-butyl-1,3-benzoxazole;6-tert-butyl-2-methyl-1,3-benzoxazole;6-tert-butyl-2-methylindazole;2-tert-butylpyrazine;2-tert-butylpyridine;3-tert-butylpyridine?

The IUPAC name of 6-tert-butyl-1,2-benzoxazole;6-tert-butyl-1,3-benzoxazole;6-tert-butyl-2-methyl-1,3-benzoxazole;6-tert-butyl-2-methylindazole;2-tert-butylpyrazine;2-tert-butylpyridine;3-tert-butylpyridine (CID 164973937) is 6-tert-butyl-1,2-benzoxazole;6-tert-butyl-1,3-benzoxazole;6-tert-butyl-2-methyl-1,3-benzoxazole;6-tert-butyl-2-methylindazole;2-tert-butylpyrazine;2-tert-butylpyridine;3-tert-butylpyridine.

What is the SMILES notation for 6-tert-butyl-1,2-benzoxazole;6-tert-butyl-1,3-benzoxazole;6-tert-butyl-2-methyl-1,3-benzoxazole;6-tert-butyl-2-methylindazole;2-tert-butylpyrazine;2-tert-butylpyridine;3-tert-butylpyridine?

The canonical SMILES for 6-tert-butyl-1,2-benzoxazole;6-tert-butyl-1,3-benzoxazole;6-tert-butyl-2-methyl-1,3-benzoxazole;6-tert-butyl-2-methylindazole;2-tert-butylpyrazine;2-tert-butylpyridine;3-tert-butylpyridine is CC(C)(C)c1ccc2cnoc2c1.CC(C)(C)c1ccc2ncoc2c1.CC(C)(C)c1ccccn1.CC(C)(C)c1cccnc1.CC(C)(C)c1cnccn1.Cc1nc2ccc(C(C)(C)C)cc2o1.Cn1cc2ccc(C(C)(C)C)cc2n1.

What is the InChIKey of 6-tert-butyl-1,2-benzoxazole;6-tert-butyl-1,3-benzoxazole;6-tert-butyl-2-methyl-1,3-benzoxazole;6-tert-butyl-2-methylindazole;2-tert-butylpyrazine;2-tert-butylpyridine;3-tert-butylpyridine?

The InChIKey is DMXDQXRYMSOVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2.C12H15NO.2C11H13NO.2C9H13N.C8H12N2/c1-12(2,3)10-6-5-9-8-14(4)13-11(9)7-10;1-8-13-10-6-5-9(12(2,3)4)7-11(10)14-8;1-11(2,3)9-5-4-8-7-12-13-10(8)6-9;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-9(2,3)8-5-4-6-10-7-8;1-9(2,3)8-6-4-5-7-10-8;1-8(2,3)7-6-9-4-5-10-7/h5-8H,1-4H3;5-7H,1-4H3;2*4-7H,1-3H3;2*4-7H,1-3H3;4-6H,1-3H3.

What are the key properties of 6-tert-butyl-1,2-benzoxazole;6-tert-butyl-1,3-benzoxazole;6-tert-butyl-2-methyl-1,3-benzoxazole;6-tert-butyl-2-methylindazole;2-tert-butylpyrazine;2-tert-butylpyridine;3-tert-butylpyridine?

6-tert-butyl-1,2-benzoxazole;6-tert-butyl-1,3-benzoxazole;6-tert-butyl-2-methyl-1,3-benzoxazole;6-tert-butyl-2-methylindazole;2-tert-butylpyrazine;2-tert-butylpyridine;3-tert-butylpyridine has a molecular weight of 1134.61 g/mol, XLogP of 19.09, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-1,2-benzoxazole;6-tert-butyl-1,3-benzoxazole;6-tert-butyl-2-methyl-1,3-benzoxazole;6-tert-butyl-2-methylindazole;2-tert-butylpyrazine;2-tert-butylpyridine;3-tert-butylpyridine is sourced from PubChem (CID 164973937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 164973937 — identifiers, structure, computed properties (public domain)

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