4-amino-3,5-dimethyl-2H-isoquinolin-1-one

C11H12N2O — CID 84661457

IUPAC4-amino-3,5-dimethyl-2H-isoquinolin-1-one
SMILESCc1[nH]c(=O)c2cccc(C)c2c1N
InChIInChI=1S/C11H12N2O/c1-6-4-3-5-8-9(6)10(12)7(2)13-11(8)14/h3-5H,12H2,1-2H3,(H,13,14)
InChIKeyMWIZHQZNWSUSAD-UHFFFAOYSA-N
MW188.23 g/mol
LogP1.73
Rot. Bonds

About 4-amino-3,5-dimethyl-2H-isoquinolin-1-one

4-amino-3,5-dimethyl-2H-isoquinolin-1-one (PubChem CID 84661457) has the molecular formula C11H12N2O and a molecular weight of 188.23 g/mol. Its IUPAC name is 4-amino-3,5-dimethyl-2H-isoquinolin-1-one.

Molecular Properties

Compound Name4-amino-3,5-dimethyl-2H-isoquinolin-1-one
PubChem CID84661457
Molecular FormulaC11H12N2O
Molecular Weight188.23 g/mol
Exact Mass188.09
IUPAC Name4-amino-3,5-dimethyl-2H-isoquinolin-1-one
SMILESCc1[nH]c(=O)c2cccc(C)c2c1N
InChIInChI=1S/C11H12N2O/c1-6-4-3-5-8-9(6)10(12)7(2)13-11(8)14/h3-5H,12H2,1-2H3,(H,13,14)
InChIKeyMWIZHQZNWSUSAD-UHFFFAOYSA-N
XLogP1.73
TPSA58.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3,5-dimethyl-2H-isoquinolin-1-one?
The IUPAC name of 4-amino-3,5-dimethyl-2H-isoquinolin-1-one (CID 84661457) is 4-amino-3,5-dimethyl-2H-isoquinolin-1-one.
What is the SMILES notation for 4-amino-3,5-dimethyl-2H-isoquinolin-1-one?
The canonical SMILES for 4-amino-3,5-dimethyl-2H-isoquinolin-1-one is Cc1[nH]c(=O)c2cccc(C)c2c1N.
What is the InChIKey of 4-amino-3,5-dimethyl-2H-isoquinolin-1-one?
The InChIKey is MWIZHQZNWSUSAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O/c1-6-4-3-5-8-9(6)10(12)7(2)13-11(8)14/h3-5H,12H2,1-2H3,(H,13,14).
What are the key properties of 4-amino-3,5-dimethyl-2H-isoquinolin-1-one?
4-amino-3,5-dimethyl-2H-isoquinolin-1-one has a molecular weight of 188.23 g/mol, XLogP of 1.73, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3,5-dimethyl-2H-isoquinolin-1-one is sourced from PubChem (CID 84661457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).