(3-oxo-2H-isoquinolin-4-yl)boronic acid

C9H8BNO3 — CID 162391463

IUPAC(3-oxo-2H-isoquinolin-4-yl)boronic acid
SMILESO=c1[nH]cc2ccccc2c1B(O)O
InChIInChI=1S/C9H8BNO3/c12-9-8(10(13)14)7-4-2-1-3-6(7)5-11-9/h1-5,13-14H,(H,11,12)
InChIKeyBBZKGACHCJXBNV-UHFFFAOYSA-N
MW188.98 g/mol
LogP-0.79
Rot. Bonds1

About (3-oxo-2H-isoquinolin-4-yl)boronic acid

(3-oxo-2H-isoquinolin-4-yl)boronic acid (PubChem CID 162391463) has the molecular formula C9H8BNO3 and a molecular weight of 188.98 g/mol. Its IUPAC name is (3-oxo-2H-isoquinolin-4-yl)boronic acid.

Molecular Properties

Compound Name(3-oxo-2H-isoquinolin-4-yl)boronic acid
PubChem CID162391463
Molecular FormulaC9H8BNO3
Molecular Weight188.98 g/mol
Exact Mass189.06
IUPAC Name(3-oxo-2H-isoquinolin-4-yl)boronic acid
SMILESO=c1[nH]cc2ccccc2c1B(O)O
InChIInChI=1S/C9H8BNO3/c12-9-8(10(13)14)7-4-2-1-3-6(7)5-11-9/h1-5,13-14H,(H,11,12)
InChIKeyBBZKGACHCJXBNV-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

3-oxo-2H-isoquinoline-4-carbonitrile
CID 89302996
ethane;4-methyl-2H-isoquinolin-3-one
CID 144872721
(3-chloro-2-hydroxynaphthalen-1-yl)boronic acid
CID 172762797
anthracen-9-ylboronic acid;9-bromoanthracene
CID 157130020
[2-(hydroxymethyl)naphthalen-1-yl]boronic acid
CID 141383455
4-methyl-2H-isoquinolin-1-one
CID 12695299
1-ethynyl-2H-isoindole
CID 173155930
1-[4-(2H-isoindol-1-yl)phenyl]-2H-isoindole
CID 57226525
(2-methoxycarbonylnaphthalen-1-yl)boronic acid
CID 155682723
(2-phenanthren-9-ylnaphthalen-1-yl)boronic acid
CID 87663788
4-[2-hydroxyethyl(naphthalen-1-yl)amino]-2H-isoquinolin-1-one
CID 90971961
1-cyclobutyl-2H-isoindole
CID 91199421

Frequently Asked Questions

What is the IUPAC name of (3-oxo-2H-isoquinolin-4-yl)boronic acid?
The IUPAC name of (3-oxo-2H-isoquinolin-4-yl)boronic acid (CID 162391463) is (3-oxo-2H-isoquinolin-4-yl)boronic acid.
What is the SMILES notation for (3-oxo-2H-isoquinolin-4-yl)boronic acid?
The canonical SMILES for (3-oxo-2H-isoquinolin-4-yl)boronic acid is O=c1[nH]cc2ccccc2c1B(O)O.
What is the InChIKey of (3-oxo-2H-isoquinolin-4-yl)boronic acid?
The InChIKey is BBZKGACHCJXBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BNO3/c12-9-8(10(13)14)7-4-2-1-3-6(7)5-11-9/h1-5,13-14H,(H,11,12).
What are the key properties of (3-oxo-2H-isoquinolin-4-yl)boronic acid?
(3-oxo-2H-isoquinolin-4-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 (3-oxo-2H-isoquinolin-4-yl)boronic acid is sourced from PubChem (CID 162391463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).