2,5-ditert-butyl-4-methylisoquinolin-1-one

C18H25NO — CID 129258275

IUPAC2,5-ditert-butyl-4-methylisoquinolin-1-one
SMILESCc1cn(C(C)(C)C)c(=O)c2cccc(C(C)(C)C)c12
InChIInChI=1S/C18H25NO/c1-12-11-19(18(5,6)7)16(20)13-9-8-10-14(15(12)13)17(2,3)4/h8-11H,1-7H3
InChIKeyFKTXJDZTEAHKRU-UHFFFAOYSA-N
MW271.40 g/mol
LogP4.36
Rot. Bonds

About 2,5-ditert-butyl-4-methylisoquinolin-1-one

2,5-ditert-butyl-4-methylisoquinolin-1-one (PubChem CID 129258275) has the molecular formula C18H25NO and a molecular weight of 271.40 g/mol. Its IUPAC name is 2,5-ditert-butyl-4-methylisoquinolin-1-one.

Molecular Properties

Compound Name2,5-ditert-butyl-4-methylisoquinolin-1-one
PubChem CID129258275
Molecular FormulaC18H25NO
Molecular Weight271.40 g/mol
Exact Mass271.19
IUPAC Name2,5-ditert-butyl-4-methylisoquinolin-1-one
SMILESCc1cn(C(C)(C)C)c(=O)c2cccc(C(C)(C)C)c12
InChIInChI=1S/C18H25NO/c1-12-11-19(18(5,6)7)16(20)13-9-8-10-14(15(12)13)17(2,3)4/h8-11H,1-7H3
InChIKeyFKTXJDZTEAHKRU-UHFFFAOYSA-N
XLogP4.36
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,5-ditert-butyl-4-methylisoquinolin-1-one?
The IUPAC name of 2,5-ditert-butyl-4-methylisoquinolin-1-one (CID 129258275) is 2,5-ditert-butyl-4-methylisoquinolin-1-one.
What is the SMILES notation for 2,5-ditert-butyl-4-methylisoquinolin-1-one?
The canonical SMILES for 2,5-ditert-butyl-4-methylisoquinolin-1-one is Cc1cn(C(C)(C)C)c(=O)c2cccc(C(C)(C)C)c12.
What is the InChIKey of 2,5-ditert-butyl-4-methylisoquinolin-1-one?
The InChIKey is FKTXJDZTEAHKRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO/c1-12-11-19(18(5,6)7)16(20)13-9-8-10-14(15(12)13)17(2,3)4/h8-11H,1-7H3.
What are the key properties of 2,5-ditert-butyl-4-methylisoquinolin-1-one?
2,5-ditert-butyl-4-methylisoquinolin-1-one has a molecular weight of 271.40 g/mol, XLogP of 4.36, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-ditert-butyl-4-methylisoquinolin-1-one is sourced from PubChem (CID 129258275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).