6-tert-butyl-3H-1,3-benzoxazol-2-one;5-tert-butyl-1,3-dihydrobenzimidazol-2-one;5-tert-butyl-2-methyl-1H-indazol-3-one

C34H43N5O4 — CID 159181542

IUPAC6-tert-butyl-3H-1,3-benzoxazol-2-one;5-tert-butyl-1,3-dihydrobenzimidazol-2-one;5-tert-butyl-2-methyl-1H-indazol-3-one
SMILESCC(C)(C)c1ccc2[nH]c(=O)[nH]c2c1.CC(C)(C)c1ccc2[nH]c(=O)oc2c1.Cn1[nH]c2ccc(C(C)(C)C)cc2c1=O
InChIInChI=1S/C12H16N2O.C11H14N2O.C11H13NO2/c1-12(2,3)8-5-6-10-9(7-8)11(15)14(4)13-10;1-11(2,3)7-4-5-8-9(6-7)13-10(14)12-8;1-11(2,3)7-4-5-8-9(6-7)14-10(13)12-8/h5-7,13H,1-4H3;4-6H,1-3H3,(H2,12,13,14);4-6H,1-3H3,(H,12,13)
InChIKeyKMYMHBIZQZEJKR-UHFFFAOYSA-N
MW585.75 g/mol
LogP6.74
Rot. Bonds

About 6-tert-butyl-3H-1,3-benzoxazol-2-one;5-tert-butyl-1,3-dihydrobenzimidazol-2-one;5-tert-butyl-2-methyl-1H-indazol-3-one

6-tert-butyl-3H-1,3-benzoxazol-2-one;5-tert-butyl-1,3-dihydrobenzimidazol-2-one;5-tert-butyl-2-methyl-1H-indazol-3-one (PubChem CID 159181542) has the molecular formula C34H43N5O4 and a molecular weight of 585.75 g/mol. Its IUPAC name is 6-tert-butyl-3H-1,3-benzoxazol-2-one;5-tert-butyl-1,3-dihydrobenzimidazol-2-one;5-tert-butyl-2-methyl-1H-indazol-3-one.

Molecular Properties

Compound Name6-tert-butyl-3H-1,3-benzoxazol-2-one;5-tert-butyl-1,3-dihydrobenzimidazol-2-one;5-tert-butyl-2-methyl-1H-indazol-3-one
PubChem CID159181542
Molecular FormulaC34H43N5O4
Molecular Weight585.75 g/mol
Exact Mass585.33
IUPAC Name6-tert-butyl-3H-1,3-benzoxazol-2-one;5-tert-butyl-1,3-dihydrobenzimidazol-2-one;5-tert-butyl-2-methyl-1H-indazol-3-one
SMILESCC(C)(C)c1ccc2[nH]c(=O)[nH]c2c1.CC(C)(C)c1ccc2[nH]c(=O)oc2c1.Cn1[nH]c2ccc(C(C)(C)C)cc2c1=O
InChIInChI=1S/C12H16N2O.C11H14N2O.C11H13NO2/c1-12(2,3)8-5-6-10-9(7-8)11(15)14(4)13-10;1-11(2,3)7-4-5-8-9(6-7)13-10(14)12-8;1-11(2,3)7-4-5-8-9(6-7)14-10(13)12-8/h5-7,13H,1-4H3;4-6H,1-3H3,(H2,12,13,14);4-6H,1-3H3,(H,12,13)
InChIKeyKMYMHBIZQZEJKR-UHFFFAOYSA-N
XLogP6.74
TPSA132.44 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.75
LogP ≤ 56.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}

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Related Compounds

3,5-dimethyl-1,3-benzoxazol-2-one;1,7-dimethyl-3,4-dihydroquinazolin-2-one;1,6-dimethyl-2H-indazol-3-one;methane;7-methyl-3,4-dihydro-2H-isoquinolin-1-one;6-methyl-3,4-dihydro-1H-quinazolin-2-one;6-methyl-2-methylidene-3H-1,3-benzoxazole
CID 158057227

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-3H-1,3-benzoxazol-2-one;5-tert-butyl-1,3-dihydrobenzimidazol-2-one;5-tert-butyl-2-methyl-1H-indazol-3-one?
The IUPAC name of 6-tert-butyl-3H-1,3-benzoxazol-2-one;5-tert-butyl-1,3-dihydrobenzimidazol-2-one;5-tert-butyl-2-methyl-1H-indazol-3-one (CID 159181542) is 6-tert-butyl-3H-1,3-benzoxazol-2-one;5-tert-butyl-1,3-dihydrobenzimidazol-2-one;5-tert-butyl-2-methyl-1H-indazol-3-one.
What is the SMILES notation for 6-tert-butyl-3H-1,3-benzoxazol-2-one;5-tert-butyl-1,3-dihydrobenzimidazol-2-one;5-tert-butyl-2-methyl-1H-indazol-3-one?
The canonical SMILES for 6-tert-butyl-3H-1,3-benzoxazol-2-one;5-tert-butyl-1,3-dihydrobenzimidazol-2-one;5-tert-butyl-2-methyl-1H-indazol-3-one is CC(C)(C)c1ccc2[nH]c(=O)[nH]c2c1.CC(C)(C)c1ccc2[nH]c(=O)oc2c1.Cn1[nH]c2ccc(C(C)(C)C)cc2c1=O.
What is the InChIKey of 6-tert-butyl-3H-1,3-benzoxazol-2-one;5-tert-butyl-1,3-dihydrobenzimidazol-2-one;5-tert-butyl-2-methyl-1H-indazol-3-one?
The InChIKey is KMYMHBIZQZEJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O.C11H14N2O.C11H13NO2/c1-12(2,3)8-5-6-10-9(7-8)11(15)14(4)13-10;1-11(2,3)7-4-5-8-9(6-7)13-10(14)12-8;1-11(2,3)7-4-5-8-9(6-7)14-10(13)12-8/h5-7,13H,1-4H3;4-6H,1-3H3,(H2,12,13,14);4-6H,1-3H3,(H,12,13).
What are the key properties of 6-tert-butyl-3H-1,3-benzoxazol-2-one;5-tert-butyl-1,3-dihydrobenzimidazol-2-one;5-tert-butyl-2-methyl-1H-indazol-3-one?
6-tert-butyl-3H-1,3-benzoxazol-2-one;5-tert-butyl-1,3-dihydrobenzimidazol-2-one;5-tert-butyl-2-methyl-1H-indazol-3-one has a molecular weight of 585.75 g/mol, XLogP of 6.74, 0 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3H-1,3-benzoxazol-2-one;5-tert-butyl-1,3-dihydrobenzimidazol-2-one;5-tert-butyl-2-methyl-1H-indazol-3-one is sourced from PubChem (CID 159181542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).