7-amino-4-ethyl-2-methylisoquinolin-1-one

C12H14N2O — CID 115063556

IUPAC7-amino-4-ethyl-2-methylisoquinolin-1-one
SMILESCCc1cn(C)c(=O)c2cc(N)ccc12
InChIInChI=1S/C12H14N2O/c1-3-8-7-14(2)12(15)11-6-9(13)4-5-10(8)11/h4-7H,3,13H2,1-2H3
InChIKeyQIPKHWWYLDFQJP-UHFFFAOYSA-N
MW202.26 g/mol
LogP1.68
Rot. Bonds1

About 7-amino-4-ethyl-2-methylisoquinolin-1-one

7-amino-4-ethyl-2-methylisoquinolin-1-one (PubChem CID 115063556) has the molecular formula C12H14N2O and a molecular weight of 202.26 g/mol. Its IUPAC name is 7-amino-4-ethyl-2-methylisoquinolin-1-one.

Molecular Properties

Compound Name7-amino-4-ethyl-2-methylisoquinolin-1-one
PubChem CID115063556
Molecular FormulaC12H14N2O
Molecular Weight202.26 g/mol
Exact Mass202.11
IUPAC Name7-amino-4-ethyl-2-methylisoquinolin-1-one
SMILESCCc1cn(C)c(=O)c2cc(N)ccc12
InChIInChI=1S/C12H14N2O/c1-3-8-7-14(2)12(15)11-6-9(13)4-5-10(8)11/h4-7H,3,13H2,1-2H3
InChIKeyQIPKHWWYLDFQJP-UHFFFAOYSA-N
XLogP1.68
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-amino-4-ethyl-2-methylisoquinolin-1-one?
The IUPAC name of 7-amino-4-ethyl-2-methylisoquinolin-1-one (CID 115063556) is 7-amino-4-ethyl-2-methylisoquinolin-1-one.
What is the SMILES notation for 7-amino-4-ethyl-2-methylisoquinolin-1-one?
The canonical SMILES for 7-amino-4-ethyl-2-methylisoquinolin-1-one is CCc1cn(C)c(=O)c2cc(N)ccc12.
What is the InChIKey of 7-amino-4-ethyl-2-methylisoquinolin-1-one?
The InChIKey is QIPKHWWYLDFQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O/c1-3-8-7-14(2)12(15)11-6-9(13)4-5-10(8)11/h4-7H,3,13H2,1-2H3.
What are the key properties of 7-amino-4-ethyl-2-methylisoquinolin-1-one?
7-amino-4-ethyl-2-methylisoquinolin-1-one has a molecular weight of 202.26 g/mol, XLogP of 1.68, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-4-ethyl-2-methylisoquinolin-1-one is sourced from PubChem (CID 115063556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).