3-(aminomethyl)-7-ethynyl-2H-isoquinolin-1-one

C12H10N2O — CID 134330682

IUPAC3-(aminomethyl)-7-ethynyl-2H-isoquinolin-1-one
SMILESC#Cc1ccc2cc(CN)[nH]c(=O)c2c1
InChIInChI=1S/C12H10N2O/c1-2-8-3-4-9-6-10(7-13)14-12(15)11(9)5-8/h1,3-6H,7,13H2,(H,14,15)
InChIKeyCONUBDXGYSXLNH-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.97
Rot. Bonds1

About 3-(aminomethyl)-7-ethynyl-2H-isoquinolin-1-one

3-(aminomethyl)-7-ethynyl-2H-isoquinolin-1-one (PubChem CID 134330682) has the molecular formula C12H10N2O and a molecular weight of 198.22 g/mol. Its IUPAC name is 3-(aminomethyl)-7-ethynyl-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-(aminomethyl)-7-ethynyl-2H-isoquinolin-1-one
PubChem CID134330682
Molecular FormulaC12H10N2O
Molecular Weight198.22 g/mol
Exact Mass198.08
IUPAC Name3-(aminomethyl)-7-ethynyl-2H-isoquinolin-1-one
SMILESC#Cc1ccc2cc(CN)[nH]c(=O)c2c1
InChIInChI=1S/C12H10N2O/c1-2-8-3-4-9-6-10(7-13)14-12(15)11(9)5-8/h1,3-6H,7,13H2,(H,14,15)
InChIKeyCONUBDXGYSXLNH-UHFFFAOYSA-N
XLogP0.97
TPSA58.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(aminomethyl)-7-ethynyl-2H-isoquinolin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-7-ethynyl-2H-isoquinolin-1-one?
The IUPAC name of 3-(aminomethyl)-7-ethynyl-2H-isoquinolin-1-one (CID 134330682) is 3-(aminomethyl)-7-ethynyl-2H-isoquinolin-1-one.
What is the SMILES notation for 3-(aminomethyl)-7-ethynyl-2H-isoquinolin-1-one?
The canonical SMILES for 3-(aminomethyl)-7-ethynyl-2H-isoquinolin-1-one is C#Cc1ccc2cc(CN)[nH]c(=O)c2c1.
What is the InChIKey of 3-(aminomethyl)-7-ethynyl-2H-isoquinolin-1-one?
The InChIKey is CONUBDXGYSXLNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O/c1-2-8-3-4-9-6-10(7-13)14-12(15)11(9)5-8/h1,3-6H,7,13H2,(H,14,15).
What are the key properties of 3-(aminomethyl)-7-ethynyl-2H-isoquinolin-1-one?
3-(aminomethyl)-7-ethynyl-2H-isoquinolin-1-one has a molecular weight of 198.22 g/mol, XLogP of 0.97, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-7-ethynyl-2H-isoquinolin-1-one is sourced from PubChem (CID 134330682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).