6-(1-ethoxyethenyl)-2H-isoquinolin-3-one

C13H13NO2 — CID 123432971

IUPAC6-(1-ethoxyethenyl)-2H-isoquinolin-3-one
SMILESC=C(OCC)c1ccc2c[nH]c(=O)cc2c1
InChIInChI=1S/C13H13NO2/c1-3-16-9(2)10-4-5-11-8-14-13(15)7-12(11)6-10/h4-8H,2-3H2,1H3,(H,14,15)
InChIKeyUCOPGGKTXBQBNI-UHFFFAOYSA-N
MW215.25 g/mol
LogP2.54
Rot. Bonds3

About 6-(1-ethoxyethenyl)-2H-isoquinolin-3-one

6-(1-ethoxyethenyl)-2H-isoquinolin-3-one (PubChem CID 123432971) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is 6-(1-ethoxyethenyl)-2H-isoquinolin-3-one.

Molecular Properties

Compound Name6-(1-ethoxyethenyl)-2H-isoquinolin-3-one
PubChem CID123432971
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Name6-(1-ethoxyethenyl)-2H-isoquinolin-3-one
SMILESC=C(OCC)c1ccc2c[nH]c(=O)cc2c1
InChIInChI=1S/C13H13NO2/c1-3-16-9(2)10-4-5-11-8-14-13(15)7-12(11)6-10/h4-8H,2-3H2,1H3,(H,14,15)
InChIKeyUCOPGGKTXBQBNI-UHFFFAOYSA-N
XLogP2.54
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(1-ethoxyethenyl)-2H-isoquinolin-3-one?
The IUPAC name of 6-(1-ethoxyethenyl)-2H-isoquinolin-3-one (CID 123432971) is 6-(1-ethoxyethenyl)-2H-isoquinolin-3-one.
What is the SMILES notation for 6-(1-ethoxyethenyl)-2H-isoquinolin-3-one?
The canonical SMILES for 6-(1-ethoxyethenyl)-2H-isoquinolin-3-one is C=C(OCC)c1ccc2c[nH]c(=O)cc2c1.
What is the InChIKey of 6-(1-ethoxyethenyl)-2H-isoquinolin-3-one?
The InChIKey is UCOPGGKTXBQBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2/c1-3-16-9(2)10-4-5-11-8-14-13(15)7-12(11)6-10/h4-8H,2-3H2,1H3,(H,14,15).
What are the key properties of 6-(1-ethoxyethenyl)-2H-isoquinolin-3-one?
6-(1-ethoxyethenyl)-2H-isoquinolin-3-one has a molecular weight of 215.25 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-ethoxyethenyl)-2H-isoquinolin-3-one is sourced from PubChem (CID 123432971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).