(3-chloro-6-methoxyisoquinolin-5-yl)boronic acid

C10H9BClNO3 — CID 168880108

IUPAC(3-chloro-6-methoxyisoquinolin-5-yl)boronic acid
SMILESCOc1ccc2cnc(Cl)cc2c1B(O)O
InChIInChI=1S/C10H9BClNO3/c1-16-8-3-2-6-5-13-9(12)4-7(6)10(8)11(14)15/h2-5,14-15H,1H3
InChIKeyKGPKKALQIJLHNQ-UHFFFAOYSA-N
MW237.45 g/mol
LogP0.58
Rot. Bonds2

About (3-chloro-6-methoxyisoquinolin-5-yl)boronic acid

(3-chloro-6-methoxyisoquinolin-5-yl)boronic acid (PubChem CID 168880108) has the molecular formula C10H9BClNO3 and a molecular weight of 237.45 g/mol. Its IUPAC name is (3-chloro-6-methoxyisoquinolin-5-yl)boronic acid.

Molecular Properties

Compound Name(3-chloro-6-methoxyisoquinolin-5-yl)boronic acid
PubChem CID168880108
Molecular FormulaC10H9BClNO3
Molecular Weight237.45 g/mol
Exact Mass237.04
IUPAC Name(3-chloro-6-methoxyisoquinolin-5-yl)boronic acid
SMILESCOc1ccc2cnc(Cl)cc2c1B(O)O
InChIInChI=1S/C10H9BClNO3/c1-16-8-3-2-6-5-13-9(12)4-7(6)10(8)11(14)15/h2-5,14-15H,1H3
InChIKeyKGPKKALQIJLHNQ-UHFFFAOYSA-N
XLogP0.58
TPSA62.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.45
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(5-chloro-2-methoxynaphthalen-1-yl)boronic acid
CID 168880110
3-chloro-7-methoxyisoquinoline
CID 53425565
7-chloro-1-methoxypyrido[3,4-d]pyridazine
CID 156527015
3-chloro-8-methoxyisoquinoline
CID 14589577
3-bromo-5-chloropyrazin-2-amine;5-chloro-3-(2-methoxynaphthalen-1-yl)pyrazin-2-amine;(2-methoxynaphthalen-1-yl)boronic acid
CID 158686241
3-chloro-6-methoxyisoquinoline
CID 53407774
(2,6-dichloro-3-methoxyphenyl)boronic acid
CID 57497288
[2-chloro-5-(trideuteriomethoxy)-4-pyridinyl]boronic acid
CID 171486891
6-chloro-4-methoxypyridine-3-carboxamide
CID 56773831
3-chloro-5-methoxy-9-methylpyrido[3,4-b]indole
CID 115045950
3,5-dichloroisoquinoline
CID 103351538
1-(6-chloro-4-methoxy-3-pyridinyl)-2-hydroxyethanone
CID 130729609

Frequently Asked Questions

What is the IUPAC name of (3-chloro-6-methoxyisoquinolin-5-yl)boronic acid?
The IUPAC name of (3-chloro-6-methoxyisoquinolin-5-yl)boronic acid (CID 168880108) is (3-chloro-6-methoxyisoquinolin-5-yl)boronic acid.
What is the SMILES notation for (3-chloro-6-methoxyisoquinolin-5-yl)boronic acid?
The canonical SMILES for (3-chloro-6-methoxyisoquinolin-5-yl)boronic acid is COc1ccc2cnc(Cl)cc2c1B(O)O.
What is the InChIKey of (3-chloro-6-methoxyisoquinolin-5-yl)boronic acid?
The InChIKey is KGPKKALQIJLHNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BClNO3/c1-16-8-3-2-6-5-13-9(12)4-7(6)10(8)11(14)15/h2-5,14-15H,1H3.
What are the key properties of (3-chloro-6-methoxyisoquinolin-5-yl)boronic acid?
(3-chloro-6-methoxyisoquinolin-5-yl)boronic acid has a molecular weight of 237.45 g/mol, XLogP of 0.58, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-6-methoxyisoquinolin-5-yl)boronic acid is sourced from PubChem (CID 168880108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).