2,4,4-trimethyl-3H-isoquinolin-1-one

C12H15NO — CID 21300145

IUPAC2,4,4-trimethyl-3H-isoquinolin-1-one
SMILESCN1CC(C)(C)c2ccccc2C1=O
InChIInChI=1S/C12H15NO/c1-12(2)8-13(3)11(14)9-6-4-5-7-10(9)12/h4-7H,8H2,1-3H3
InChIKeyAEFVCBZUIZKOQE-UHFFFAOYSA-N
MW189.26 g/mol
LogP2.05
Rot. Bonds

About 2,4,4-trimethyl-3H-isoquinolin-1-one

2,4,4-trimethyl-3H-isoquinolin-1-one (PubChem CID 21300145) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 2,4,4-trimethyl-3H-isoquinolin-1-one.

Molecular Properties

Compound Name2,4,4-trimethyl-3H-isoquinolin-1-one
PubChem CID21300145
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name2,4,4-trimethyl-3H-isoquinolin-1-one
SMILESCN1CC(C)(C)c2ccccc2C1=O
InChIInChI=1S/C12H15NO/c1-12(2)8-13(3)11(14)9-6-4-5-7-10(9)12/h4-7H,8H2,1-3H3
InChIKeyAEFVCBZUIZKOQE-UHFFFAOYSA-N
XLogP2.05
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,4,4-trimethyl-3H-isoquinolin-1-one?
The IUPAC name of 2,4,4-trimethyl-3H-isoquinolin-1-one (CID 21300145) is 2,4,4-trimethyl-3H-isoquinolin-1-one.
What is the SMILES notation for 2,4,4-trimethyl-3H-isoquinolin-1-one?
The canonical SMILES for 2,4,4-trimethyl-3H-isoquinolin-1-one is CN1CC(C)(C)c2ccccc2C1=O.
What is the InChIKey of 2,4,4-trimethyl-3H-isoquinolin-1-one?
The InChIKey is AEFVCBZUIZKOQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO/c1-12(2)8-13(3)11(14)9-6-4-5-7-10(9)12/h4-7H,8H2,1-3H3.
What are the key properties of 2,4,4-trimethyl-3H-isoquinolin-1-one?
2,4,4-trimethyl-3H-isoquinolin-1-one has a molecular weight of 189.26 g/mol, XLogP of 2.05, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-trimethyl-3H-isoquinolin-1-one is sourced from PubChem (CID 21300145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).