(1-oxo-2H-isoquinolin-6-yl)boronic acid

C9H8BNO3 — CID 77230319

IUPAC(1-oxo-2H-isoquinolin-6-yl)boronic acid
SMILESO=c1[nH]ccc2cc(B(O)O)ccc12
InChIInChI=1S/C9H8BNO3/c12-9-8-2-1-7(10(13)14)5-6(8)3-4-11-9/h1-5,13-14H,(H,11,12)
InChIKeyOZPWJSUCIZROJZ-UHFFFAOYSA-N
MW188.98 g/mol
LogP-0.79
Rot. Bonds1

About (1-oxo-2H-isoquinolin-6-yl)boronic acid

(1-oxo-2H-isoquinolin-6-yl)boronic acid (PubChem CID 77230319) has the molecular formula C9H8BNO3 and a molecular weight of 188.98 g/mol. Its IUPAC name is (1-oxo-2H-isoquinolin-6-yl)boronic acid.

Molecular Properties

Compound Name(1-oxo-2H-isoquinolin-6-yl)boronic acid
PubChem CID77230319
Molecular FormulaC9H8BNO3
Molecular Weight188.98 g/mol
Exact Mass189.06
IUPAC Name(1-oxo-2H-isoquinolin-6-yl)boronic acid
SMILESO=c1[nH]ccc2cc(B(O)O)ccc12
InChIInChI=1S/C9H8BNO3/c12-9-8-2-1-7(10(13)14)5-6(8)3-4-11-9/h1-5,13-14H,(H,11,12)
InChIKeyOZPWJSUCIZROJZ-UHFFFAOYSA-N
XLogP-0.79
TPSA73.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.98
LogP ≤ 5-0.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1-oxo-2H-isoquinolin-7-yl)boronic acid
CID 89017076
[4-methyl-3-(1-oxo-2H-isoquinolin-6-yl)phenyl]boronic acid
CID 90349182
1-oxo-2H-isoquinoline-6-carboxylic acid
CID 58252554
ethane;6-methyl-2H-isoquinolin-1-one
CID 142940504
1-oxo-2H-isoquinoline-6-carboxamide
CID 22175306
cyclopentane;6-hydroxy-2H-isoquinolin-1-one;methanamine
CID 143626574
6-propan-2-yl-2H-isoquinolin-1-one
CID 59592914
6-(aminomethyl)-2H-isoquinolin-1-one
CID 97289952
6-(dimethylamino)-2H-isoquinolin-1-one
CID 57424142
6-methylsulfonyl-2H-isoquinolin-1-one
CID 42609186
6-cyclopropyl-2H-isoquinolin-1-one
CID 90054240
methane;6-methoxy-2H-isoquinolin-1-one
CID 143675508

Frequently Asked Questions

What is the IUPAC name of (1-oxo-2H-isoquinolin-6-yl)boronic acid?
The IUPAC name of (1-oxo-2H-isoquinolin-6-yl)boronic acid (CID 77230319) is (1-oxo-2H-isoquinolin-6-yl)boronic acid.
What is the SMILES notation for (1-oxo-2H-isoquinolin-6-yl)boronic acid?
The canonical SMILES for (1-oxo-2H-isoquinolin-6-yl)boronic acid is O=c1[nH]ccc2cc(B(O)O)ccc12.
What is the InChIKey of (1-oxo-2H-isoquinolin-6-yl)boronic acid?
The InChIKey is OZPWJSUCIZROJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BNO3/c12-9-8-2-1-7(10(13)14)5-6(8)3-4-11-9/h1-5,13-14H,(H,11,12).
What are the key properties of (1-oxo-2H-isoquinolin-6-yl)boronic acid?
(1-oxo-2H-isoquinolin-6-yl)boronic acid has a molecular weight of 188.98 g/mol, XLogP of -0.79, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxo-2H-isoquinolin-6-yl)boronic acid is sourced from PubChem (CID 77230319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).