5-amino-3-ethyl-2H-isoquinolin-1-one

C11H12N2O — CID 71769159

IUPAC5-amino-3-ethyl-2H-isoquinolin-1-one
SMILESCCc1cc2c(N)cccc2c(=O)[nH]1
InChIInChI=1S/C11H12N2O/c1-2-7-6-9-8(11(14)13-7)4-3-5-10(9)12/h3-6H,2,12H2,1H3,(H,13,14)
InChIKeyRCAAJXYONDUGJS-UHFFFAOYSA-N
MW188.23 g/mol
LogP1.67
Rot. Bonds1

About 5-amino-3-ethyl-2H-isoquinolin-1-one

5-amino-3-ethyl-2H-isoquinolin-1-one (PubChem CID 71769159) has the molecular formula C11H12N2O and a molecular weight of 188.23 g/mol. Its IUPAC name is 5-amino-3-ethyl-2H-isoquinolin-1-one.

Molecular Properties

Compound Name5-amino-3-ethyl-2H-isoquinolin-1-one
PubChem CID71769159
Molecular FormulaC11H12N2O
Molecular Weight188.23 g/mol
Exact Mass188.09
IUPAC Name5-amino-3-ethyl-2H-isoquinolin-1-one
SMILESCCc1cc2c(N)cccc2c(=O)[nH]1
InChIInChI=1S/C11H12N2O/c1-2-7-6-9-8(11(14)13-7)4-3-5-10(9)12/h3-6H,2,12H2,1H3,(H,13,14)
InChIKeyRCAAJXYONDUGJS-UHFFFAOYSA-N
XLogP1.67
TPSA58.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-ethyl-2H-isoquinolin-1-one?
The IUPAC name of 5-amino-3-ethyl-2H-isoquinolin-1-one (CID 71769159) is 5-amino-3-ethyl-2H-isoquinolin-1-one.
What is the SMILES notation for 5-amino-3-ethyl-2H-isoquinolin-1-one?
The canonical SMILES for 5-amino-3-ethyl-2H-isoquinolin-1-one is CCc1cc2c(N)cccc2c(=O)[nH]1.
What is the InChIKey of 5-amino-3-ethyl-2H-isoquinolin-1-one?
The InChIKey is RCAAJXYONDUGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O/c1-2-7-6-9-8(11(14)13-7)4-3-5-10(9)12/h3-6H,2,12H2,1H3,(H,13,14).
What are the key properties of 5-amino-3-ethyl-2H-isoquinolin-1-one?
5-amino-3-ethyl-2H-isoquinolin-1-one has a molecular weight of 188.23 g/mol, XLogP of 1.67, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-ethyl-2H-isoquinolin-1-one is sourced from PubChem (CID 71769159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).