2-tert-butyl-5-hydroxy-4-methylisoquinolin-1-one

C14H17NO2 — CID 115038313

IUPAC2-tert-butyl-5-hydroxy-4-methylisoquinolin-1-one
SMILESCc1cn(C(C)(C)C)c(=O)c2cccc(O)c12
InChIInChI=1S/C14H17NO2/c1-9-8-15(14(2,3)4)13(17)10-6-5-7-11(16)12(9)10/h5-8,16H,1-4H3
InChIKeyTUUCAFUKLRKIJS-UHFFFAOYSA-N
MW231.29 g/mol
LogP2.77
Rot. Bonds

About 2-tert-butyl-5-hydroxy-4-methylisoquinolin-1-one

2-tert-butyl-5-hydroxy-4-methylisoquinolin-1-one (PubChem CID 115038313) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is 2-tert-butyl-5-hydroxy-4-methylisoquinolin-1-one.

Molecular Properties

Compound Name2-tert-butyl-5-hydroxy-4-methylisoquinolin-1-one
PubChem CID115038313
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Name2-tert-butyl-5-hydroxy-4-methylisoquinolin-1-one
SMILESCc1cn(C(C)(C)C)c(=O)c2cccc(O)c12
InChIInChI=1S/C14H17NO2/c1-9-8-15(14(2,3)4)13(17)10-6-5-7-11(16)12(9)10/h5-8,16H,1-4H3
InChIKeyTUUCAFUKLRKIJS-UHFFFAOYSA-N
XLogP2.77
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,5-ditert-butyl-4-methylisoquinolin-1-one
CID 129258275
2-tert-butyl-5-fluoro-4-methylisoquinolin-1-one
CID 115039498
2-(4-chlorophenyl)-5-hydroxy-4-methylisoquinolin-1-one
CID 118407458
2-cyclobutyl-5-hydroxy-4-methylisoquinolin-1-one
CID 115037190
4-ethyl-5-hydroxy-2-methylisoquinolin-1-one
CID 115063411
1-tert-butyl-6,7-dihydroxy-3-methylquinolin-4-one;ethane
CID 144618129
4-bromo-2,5-dimethylisoquinolin-1-one
CID 134258730
5-chloro-4-methyl-2-propan-2-ylisoquinolin-1-one
CID 115041211
4-hydroxy-5-methylnaphthalene-1-carbaldehyde
CID 14986452
1-tert-butylindol-4-ol
CID 135393981
5-amino-4-tert-butyl-2-methylisoquinolin-1-one
CID 115063514
2-methyl-2-(3-methylindol-1-yl)propanoic acid
CID 114989239

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-hydroxy-4-methylisoquinolin-1-one?
The IUPAC name of 2-tert-butyl-5-hydroxy-4-methylisoquinolin-1-one (CID 115038313) is 2-tert-butyl-5-hydroxy-4-methylisoquinolin-1-one.
What is the SMILES notation for 2-tert-butyl-5-hydroxy-4-methylisoquinolin-1-one?
The canonical SMILES for 2-tert-butyl-5-hydroxy-4-methylisoquinolin-1-one is Cc1cn(C(C)(C)C)c(=O)c2cccc(O)c12.
What is the InChIKey of 2-tert-butyl-5-hydroxy-4-methylisoquinolin-1-one?
The InChIKey is TUUCAFUKLRKIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-9-8-15(14(2,3)4)13(17)10-6-5-7-11(16)12(9)10/h5-8,16H,1-4H3.
What are the key properties of 2-tert-butyl-5-hydroxy-4-methylisoquinolin-1-one?
2-tert-butyl-5-hydroxy-4-methylisoquinolin-1-one has a molecular weight of 231.29 g/mol, XLogP of 2.77, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-hydroxy-4-methylisoquinolin-1-one is sourced from PubChem (CID 115038313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).