(3R)-3-hydroxy-2-prop-2-ynyl-3H-benzo[de]isoquinolin-1-one

C15H11NO2 — CID 129390398

IUPAC(3R)-3-hydroxy-2-prop-2-ynyl-3H-benzo[de]isoquinolin-1-one
SMILESC#CCN1C(=O)c2cccc3cccc(c23)[C@H]1O
InChIInChI=1S/C15H11NO2/c1-2-9-16-14(17)11-7-3-5-10-6-4-8-12(13(10)11)15(16)18/h1,3-8,14,17H,9H2/t14-/m1/s1
InChIKeyUEISTZYNCFIQQF-CQSZACIVSA-N
MW237.26 g/mol
LogP1.92
Rot. Bonds1

About (3R)-3-hydroxy-2-prop-2-ynyl-3H-benzo[de]isoquinolin-1-one

(3R)-3-hydroxy-2-prop-2-ynyl-3H-benzo[de]isoquinolin-1-one (PubChem CID 129390398) has the molecular formula C15H11NO2 and a molecular weight of 237.26 g/mol. Its IUPAC name is (3R)-3-hydroxy-2-prop-2-ynyl-3H-benzo[de]isoquinolin-1-one.

Molecular Properties

Compound Name(3R)-3-hydroxy-2-prop-2-ynyl-3H-benzo[de]isoquinolin-1-one
PubChem CID129390398
Molecular FormulaC15H11NO2
Molecular Weight237.26 g/mol
Exact Mass237.08
IUPAC Name(3R)-3-hydroxy-2-prop-2-ynyl-3H-benzo[de]isoquinolin-1-one
SMILESC#CCN1C(=O)c2cccc3cccc(c23)[C@H]1O
InChIInChI=1S/C15H11NO2/c1-2-9-16-14(17)11-7-3-5-10-6-4-8-12(13(10)11)15(16)18/h1,3-8,14,17H,9H2/t14-/m1/s1
InChIKeyUEISTZYNCFIQQF-CQSZACIVSA-N
XLogP1.92
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-hydroxy-2-prop-2-ynyl-3H-benzo[de]isoquinolin-1-one?
The IUPAC name of (3R)-3-hydroxy-2-prop-2-ynyl-3H-benzo[de]isoquinolin-1-one (CID 129390398) is (3R)-3-hydroxy-2-prop-2-ynyl-3H-benzo[de]isoquinolin-1-one.
What is the SMILES notation for (3R)-3-hydroxy-2-prop-2-ynyl-3H-benzo[de]isoquinolin-1-one?
The canonical SMILES for (3R)-3-hydroxy-2-prop-2-ynyl-3H-benzo[de]isoquinolin-1-one is C#CCN1C(=O)c2cccc3cccc(c23)[C@H]1O.
What is the InChIKey of (3R)-3-hydroxy-2-prop-2-ynyl-3H-benzo[de]isoquinolin-1-one?
The InChIKey is UEISTZYNCFIQQF-CQSZACIVSA-N. The full InChI is InChI=1S/C15H11NO2/c1-2-9-16-14(17)11-7-3-5-10-6-4-8-12(13(10)11)15(16)18/h1,3-8,14,17H,9H2/t14-/m1/s1.
What are the key properties of (3R)-3-hydroxy-2-prop-2-ynyl-3H-benzo[de]isoquinolin-1-one?
(3R)-3-hydroxy-2-prop-2-ynyl-3H-benzo[de]isoquinolin-1-one has a molecular weight of 237.26 g/mol, XLogP of 1.92, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-hydroxy-2-prop-2-ynyl-3H-benzo[de]isoquinolin-1-one is sourced from PubChem (CID 129390398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).