7-(hydroxymethyl)-2-prop-2-enyl-3,4-dihydroisoquinolin-1-one

C13H15NO2 — CID 129283520

IUPAC7-(hydroxymethyl)-2-prop-2-enyl-3,4-dihydroisoquinolin-1-one
SMILESC=CCN1CCc2ccc(CO)cc2C1=O
InChIInChI=1S/C13H15NO2/c1-2-6-14-7-5-11-4-3-10(9-15)8-12(11)13(14)16/h2-4,8,15H,1,5-7,9H2
InChIKeyXZRBKMJAMZUKHL-UHFFFAOYSA-N
MW217.27 g/mol
LogP1.36
Rot. Bonds3

About 7-(hydroxymethyl)-2-prop-2-enyl-3,4-dihydroisoquinolin-1-one

7-(hydroxymethyl)-2-prop-2-enyl-3,4-dihydroisoquinolin-1-one (PubChem CID 129283520) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 7-(hydroxymethyl)-2-prop-2-enyl-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name7-(hydroxymethyl)-2-prop-2-enyl-3,4-dihydroisoquinolin-1-one
PubChem CID129283520
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name7-(hydroxymethyl)-2-prop-2-enyl-3,4-dihydroisoquinolin-1-one
SMILESC=CCN1CCc2ccc(CO)cc2C1=O
InChIInChI=1S/C13H15NO2/c1-2-6-14-7-5-11-4-3-10(9-15)8-12(11)13(14)16/h2-4,8,15H,1,5-7,9H2
InChIKeyXZRBKMJAMZUKHL-UHFFFAOYSA-N
XLogP1.36
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(hydroxymethyl)-2-prop-2-enyl-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 7-(hydroxymethyl)-2-prop-2-enyl-3,4-dihydroisoquinolin-1-one (CID 129283520) is 7-(hydroxymethyl)-2-prop-2-enyl-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 7-(hydroxymethyl)-2-prop-2-enyl-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 7-(hydroxymethyl)-2-prop-2-enyl-3,4-dihydroisoquinolin-1-one is C=CCN1CCc2ccc(CO)cc2C1=O.
What is the InChIKey of 7-(hydroxymethyl)-2-prop-2-enyl-3,4-dihydroisoquinolin-1-one?
The InChIKey is XZRBKMJAMZUKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-2-6-14-7-5-11-4-3-10(9-15)8-12(11)13(14)16/h2-4,8,15H,1,5-7,9H2.
What are the key properties of 7-(hydroxymethyl)-2-prop-2-enyl-3,4-dihydroisoquinolin-1-one?
7-(hydroxymethyl)-2-prop-2-enyl-3,4-dihydroisoquinolin-1-one has a molecular weight of 217.27 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(hydroxymethyl)-2-prop-2-enyl-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 129283520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).