1-tert-butyl-6,7-dihydroxy-3-methylquinolin-4-one;ethane

C16H23NO3 — CID 144618129

IUPAC1-tert-butyl-6,7-dihydroxy-3-methylquinolin-4-one;ethane
SMILESCC.Cc1cn(C(C)(C)C)c2cc(O)c(O)cc2c1=O
InChIInChI=1S/C14H17NO3.C2H6/c1-8-7-15(14(2,3)4)10-6-12(17)11(16)5-9(10)13(8)18;1-2/h5-7,16-17H,1-4H3;1-2H3
InChIKeyRDAJORPEJYFYBQ-UHFFFAOYSA-N
MW277.36 g/mol
LogP3.50
Rot. Bonds

About 1-tert-butyl-6,7-dihydroxy-3-methylquinolin-4-one;ethane

1-tert-butyl-6,7-dihydroxy-3-methylquinolin-4-one;ethane (PubChem CID 144618129) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 1-tert-butyl-6,7-dihydroxy-3-methylquinolin-4-one;ethane.

Molecular Properties

Compound Name1-tert-butyl-6,7-dihydroxy-3-methylquinolin-4-one;ethane
PubChem CID144618129
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name1-tert-butyl-6,7-dihydroxy-3-methylquinolin-4-one;ethane
SMILESCC.Cc1cn(C(C)(C)C)c2cc(O)c(O)cc2c1=O
InChIInChI=1S/C14H17NO3.C2H6/c1-8-7-15(14(2,3)4)10-6-12(17)11(16)5-9(10)13(8)18;1-2/h5-7,16-17H,1-4H3;1-2H3
InChIKeyRDAJORPEJYFYBQ-UHFFFAOYSA-N
XLogP3.50
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-6,7-dihydroxy-3-methylquinolin-4-one;ethane?
The IUPAC name of 1-tert-butyl-6,7-dihydroxy-3-methylquinolin-4-one;ethane (CID 144618129) is 1-tert-butyl-6,7-dihydroxy-3-methylquinolin-4-one;ethane.
What is the SMILES notation for 1-tert-butyl-6,7-dihydroxy-3-methylquinolin-4-one;ethane?
The canonical SMILES for 1-tert-butyl-6,7-dihydroxy-3-methylquinolin-4-one;ethane is CC.Cc1cn(C(C)(C)C)c2cc(O)c(O)cc2c1=O.
What is the InChIKey of 1-tert-butyl-6,7-dihydroxy-3-methylquinolin-4-one;ethane?
The InChIKey is RDAJORPEJYFYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3.C2H6/c1-8-7-15(14(2,3)4)10-6-12(17)11(16)5-9(10)13(8)18;1-2/h5-7,16-17H,1-4H3;1-2H3.
What are the key properties of 1-tert-butyl-6,7-dihydroxy-3-methylquinolin-4-one;ethane?
1-tert-butyl-6,7-dihydroxy-3-methylquinolin-4-one;ethane has a molecular weight of 277.36 g/mol, XLogP of 3.50, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-6,7-dihydroxy-3-methylquinolin-4-one;ethane is sourced from PubChem (CID 144618129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).