7-prop-2-ynoxy-3,4-dihydro-2H-isoquinolin-1-one

C12H11NO2 — CID 71428183

IUPAC7-prop-2-ynoxy-3,4-dihydro-2H-isoquinolin-1-one
SMILESC#CCOc1ccc2c(c1)C(=O)NCC2
InChIInChI=1S/C12H11NO2/c1-2-7-15-10-4-3-9-5-6-13-12(14)11(9)8-10/h1,3-4,8H,5-7H2,(H,13,14)
InChIKeyONZNCHXLABWRKR-UHFFFAOYSA-N
MW201.22 g/mol
LogP0.98
Rot. Bonds2

About 7-prop-2-ynoxy-3,4-dihydro-2H-isoquinolin-1-one

7-prop-2-ynoxy-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 71428183) has the molecular formula C12H11NO2 and a molecular weight of 201.22 g/mol. Its IUPAC name is 7-prop-2-ynoxy-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name7-prop-2-ynoxy-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID71428183
Molecular FormulaC12H11NO2
Molecular Weight201.22 g/mol
Exact Mass201.08
IUPAC Name7-prop-2-ynoxy-3,4-dihydro-2H-isoquinolin-1-one
SMILESC#CCOc1ccc2c(c1)C(=O)NCC2
InChIInChI=1S/C12H11NO2/c1-2-7-15-10-4-3-9-5-6-13-12(14)11(9)8-10/h1,3-4,8H,5-7H2,(H,13,14)
InChIKeyONZNCHXLABWRKR-UHFFFAOYSA-N
XLogP0.98
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7-prop-2-ynoxy-3,4-dihydro-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 7-prop-2-ynoxy-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 7-prop-2-ynoxy-3,4-dihydro-2H-isoquinolin-1-one (CID 71428183) is 7-prop-2-ynoxy-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 7-prop-2-ynoxy-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 7-prop-2-ynoxy-3,4-dihydro-2H-isoquinolin-1-one is C#CCOc1ccc2c(c1)C(=O)NCC2.
What is the InChIKey of 7-prop-2-ynoxy-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is ONZNCHXLABWRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2/c1-2-7-15-10-4-3-9-5-6-13-12(14)11(9)8-10/h1,3-4,8H,5-7H2,(H,13,14).
What are the key properties of 7-prop-2-ynoxy-3,4-dihydro-2H-isoquinolin-1-one?
7-prop-2-ynoxy-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 201.22 g/mol, XLogP of 0.98, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-prop-2-ynoxy-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 71428183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).