5-phenacyloxy-2H-isoquinolin-1-one

C17H13NO3 — CID 25015515

IUPAC5-phenacyloxy-2H-isoquinolin-1-one
SMILESO=C(COc1cccc2c(=O)[nH]ccc12)c1ccccc1
InChIInChI=1S/C17H13NO3/c19-15(12-5-2-1-3-6-12)11-21-16-8-4-7-14-13(16)9-10-18-17(14)20/h1-10H,11H2,(H,18,20)
InChIKeyJJWMRRNGWSITSQ-UHFFFAOYSA-N
MW279.29 g/mol
LogP2.79
Rot. Bonds4

About 5-phenacyloxy-2H-isoquinolin-1-one

5-phenacyloxy-2H-isoquinolin-1-one (PubChem CID 25015515) has the molecular formula C17H13NO3 and a molecular weight of 279.29 g/mol. Its IUPAC name is 5-phenacyloxy-2H-isoquinolin-1-one.

Molecular Properties

Compound Name5-phenacyloxy-2H-isoquinolin-1-one
PubChem CID25015515
Molecular FormulaC17H13NO3
Molecular Weight279.29 g/mol
Exact Mass279.09
IUPAC Name5-phenacyloxy-2H-isoquinolin-1-one
SMILESO=C(COc1cccc2c(=O)[nH]ccc12)c1ccccc1
InChIInChI=1S/C17H13NO3/c19-15(12-5-2-1-3-6-12)11-21-16-8-4-7-14-13(16)9-10-18-17(14)20/h1-10H,11H2,(H,18,20)
InChIKeyJJWMRRNGWSITSQ-UHFFFAOYSA-N
XLogP2.79
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-phenacyloxy-2H-isoquinolin-1-one?
The IUPAC name of 5-phenacyloxy-2H-isoquinolin-1-one (CID 25015515) is 5-phenacyloxy-2H-isoquinolin-1-one.
What is the SMILES notation for 5-phenacyloxy-2H-isoquinolin-1-one?
The canonical SMILES for 5-phenacyloxy-2H-isoquinolin-1-one is O=C(COc1cccc2c(=O)[nH]ccc12)c1ccccc1.
What is the InChIKey of 5-phenacyloxy-2H-isoquinolin-1-one?
The InChIKey is JJWMRRNGWSITSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO3/c19-15(12-5-2-1-3-6-12)11-21-16-8-4-7-14-13(16)9-10-18-17(14)20/h1-10H,11H2,(H,18,20).
What are the key properties of 5-phenacyloxy-2H-isoquinolin-1-one?
5-phenacyloxy-2H-isoquinolin-1-one has a molecular weight of 279.29 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenacyloxy-2H-isoquinolin-1-one is sourced from PubChem (CID 25015515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).