5-tert-butyl-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-2-methoxypyridine;4-tert-butyl-1-methylindazole;4-tert-butylpyridazine;5-tert-butylpyrimidine

C61H85N7O5 — CID 158990240

IUPAC5-tert-butyl-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-2-methoxypyridine;4-tert-butyl-1-methylindazole;4-tert-butylpyridazine;5-tert-butylpyrimidine
SMILESCC(C)(C)c1ccc2c(c1)OCO2.CC(C)(C)c1cccc2c1OCCO2.CC(C)(C)c1ccnnc1.CC(C)(C)c1cncnc1.COc1cc(C(C)(C)C)ccn1.Cn1ncc2c(C(C)(C)C)cccc21
InChIInChI=1S/C12H16N2.C12H16O2.C11H14O2.C10H15NO.2C8H12N2/c1-12(2,3)10-6-5-7-11-9(10)8-13-14(11)4;1-12(2,3)9-5-4-6-10-11(9)14-8-7-13-10;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-10(2,3)8-5-6-11-9(7-8)12-4;1-8(2,3)7-4-9-6-10-5-7;1-8(2,3)7-4-5-9-10-6-7/h5-8H,1-4H3;4-6H,7-8H2,1-3H3;4-6H,7H2,1-3H3;5-7H,1-4H3;2*4-6H,1-3H3
InChIKeyJQBKUQPOJNKMES-UHFFFAOYSA-N
MW996.39 g/mol
LogP14.27
Rot. Bonds1

About 5-tert-butyl-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-2-methoxypyridine;4-tert-butyl-1-methylindazole;4-tert-butylpyridazine;5-tert-butylpyrimidine

5-tert-butyl-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-2-methoxypyridine;4-tert-butyl-1-methylindazole;4-tert-butylpyridazine;5-tert-butylpyrimidine (PubChem CID 158990240) has the molecular formula C61H85N7O5 and a molecular weight of 996.39 g/mol. Its IUPAC name is 5-tert-butyl-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-2-methoxypyridine;4-tert-butyl-1-methylindazole;4-tert-butylpyridazine;5-tert-butylpyrimidine.

Molecular Properties

Compound Name5-tert-butyl-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-2-methoxypyridine;4-tert-butyl-1-methylindazole;4-tert-butylpyridazine;5-tert-butylpyrimidine
PubChem CID158990240
Molecular FormulaC61H85N7O5
Molecular Weight996.39 g/mol
Exact Mass995.66
IUPAC Name5-tert-butyl-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-2-methoxypyridine;4-tert-butyl-1-methylindazole;4-tert-butylpyridazine;5-tert-butylpyrimidine
SMILESCC(C)(C)c1ccc2c(c1)OCO2.CC(C)(C)c1cccc2c1OCCO2.CC(C)(C)c1ccnnc1.CC(C)(C)c1cncnc1.COc1cc(C(C)(C)C)ccn1.Cn1ncc2c(C(C)(C)C)cccc21
InChIInChI=1S/C12H16N2.C12H16O2.C11H14O2.C10H15NO.2C8H12N2/c1-12(2,3)10-6-5-7-11-9(10)8-13-14(11)4;1-12(2,3)9-5-4-6-10-11(9)14-8-7-13-10;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-10(2,3)8-5-6-11-9(7-8)12-4;1-8(2,3)7-4-9-6-10-5-7;1-8(2,3)7-4-5-9-10-6-7/h5-8H,1-4H3;4-6H,7-8H2,1-3H3;4-6H,7H2,1-3H3;5-7H,1-4H3;2*4-6H,1-3H3
InChIKeyJQBKUQPOJNKMES-UHFFFAOYSA-N
XLogP14.27
TPSA128.42 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds1
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500996.39
LogP ≤ 514.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 5-tert-butyl-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-2-methoxypyridine;4-tert-butyl-1-methylindazole;4-tert-butylpyridazine;5-tert-butylpyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-2-methoxypyridine;4-tert-butyl-1-methylindazole;4-tert-butylpyridazine;5-tert-butylpyrimidine?
The IUPAC name of 5-tert-butyl-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-2-methoxypyridine;4-tert-butyl-1-methylindazole;4-tert-butylpyridazine;5-tert-butylpyrimidine (CID 158990240) is 5-tert-butyl-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-2-methoxypyridine;4-tert-butyl-1-methylindazole;4-tert-butylpyridazine;5-tert-butylpyrimidine.
What is the SMILES notation for 5-tert-butyl-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-2-methoxypyridine;4-tert-butyl-1-methylindazole;4-tert-butylpyridazine;5-tert-butylpyrimidine?
The canonical SMILES for 5-tert-butyl-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-2-methoxypyridine;4-tert-butyl-1-methylindazole;4-tert-butylpyridazine;5-tert-butylpyrimidine is CC(C)(C)c1ccc2c(c1)OCO2.CC(C)(C)c1cccc2c1OCCO2.CC(C)(C)c1ccnnc1.CC(C)(C)c1cncnc1.COc1cc(C(C)(C)C)ccn1.Cn1ncc2c(C(C)(C)C)cccc21.
What is the InChIKey of 5-tert-butyl-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-2-methoxypyridine;4-tert-butyl-1-methylindazole;4-tert-butylpyridazine;5-tert-butylpyrimidine?
The InChIKey is JQBKUQPOJNKMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2.C12H16O2.C11H14O2.C10H15NO.2C8H12N2/c1-12(2,3)10-6-5-7-11-9(10)8-13-14(11)4;1-12(2,3)9-5-4-6-10-11(9)14-8-7-13-10;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-10(2,3)8-5-6-11-9(7-8)12-4;1-8(2,3)7-4-9-6-10-5-7;1-8(2,3)7-4-5-9-10-6-7/h5-8H,1-4H3;4-6H,7-8H2,1-3H3;4-6H,7H2,1-3H3;5-7H,1-4H3;2*4-6H,1-3H3.
What are the key properties of 5-tert-butyl-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-2-methoxypyridine;4-tert-butyl-1-methylindazole;4-tert-butylpyridazine;5-tert-butylpyrimidine?
5-tert-butyl-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-2-methoxypyridine;4-tert-butyl-1-methylindazole;4-tert-butylpyridazine;5-tert-butylpyrimidine has a molecular weight of 996.39 g/mol, XLogP of 14.27, 1 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;4-tert-butyl-2-methoxypyridine;4-tert-butyl-1-methylindazole;4-tert-butylpyridazine;5-tert-butylpyrimidine is sourced from PubChem (CID 158990240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).