(1-oxo-2H-isoquinolin-5-yl) benzoate

C16H11NO3 — CID 659976

IUPAC(1-oxo-2H-isoquinolin-5-yl) benzoate
SMILESO=C(Oc1cccc2c(=O)[nH]ccc12)c1ccccc1
InChIInChI=1S/C16H11NO3/c18-15-13-7-4-8-14(12(13)9-10-17-15)20-16(19)11-5-2-1-3-6-11/h1-10H,(H,17,18)
InChIKeyFFWUPFYTTMMSTH-UHFFFAOYSA-N
MW265.27 g/mol
LogP2.75
Rot. Bonds2

About (1-oxo-2H-isoquinolin-5-yl) benzoate

(1-oxo-2H-isoquinolin-5-yl) benzoate (PubChem CID 659976) has the molecular formula C16H11NO3 and a molecular weight of 265.27 g/mol. Its IUPAC name is (1-oxo-2H-isoquinolin-5-yl) benzoate.

Molecular Properties

Compound Name(1-oxo-2H-isoquinolin-5-yl) benzoate
PubChem CID659976
Molecular FormulaC16H11NO3
Molecular Weight265.27 g/mol
Exact Mass265.07
IUPAC Name(1-oxo-2H-isoquinolin-5-yl) benzoate
SMILESO=C(Oc1cccc2c(=O)[nH]ccc12)c1ccccc1
InChIInChI=1S/C16H11NO3/c18-15-13-7-4-8-14(12(13)9-10-17-15)20-16(19)11-5-2-1-3-6-11/h1-10H,(H,17,18)
InChIKeyFFWUPFYTTMMSTH-UHFFFAOYSA-N
XLogP2.75
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-oxo-2H-isoquinolin-5-yl) benzoate?
The IUPAC name of (1-oxo-2H-isoquinolin-5-yl) benzoate (CID 659976) is (1-oxo-2H-isoquinolin-5-yl) benzoate.
What is the SMILES notation for (1-oxo-2H-isoquinolin-5-yl) benzoate?
The canonical SMILES for (1-oxo-2H-isoquinolin-5-yl) benzoate is O=C(Oc1cccc2c(=O)[nH]ccc12)c1ccccc1.
What is the InChIKey of (1-oxo-2H-isoquinolin-5-yl) benzoate?
The InChIKey is FFWUPFYTTMMSTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO3/c18-15-13-7-4-8-14(12(13)9-10-17-15)20-16(19)11-5-2-1-3-6-11/h1-10H,(H,17,18).
What are the key properties of (1-oxo-2H-isoquinolin-5-yl) benzoate?
(1-oxo-2H-isoquinolin-5-yl) benzoate has a molecular weight of 265.27 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxo-2H-isoquinolin-5-yl) benzoate is sourced from PubChem (CID 659976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).