(3-methylisoquinolin-5-yl)boronic acid

C10H10BNO2 — CID 119086201

IUPAC(3-methylisoquinolin-5-yl)boronic acid
SMILESCc1cc2c(B(O)O)cccc2cn1
InChIInChI=1S/C10H10BNO2/c1-7-5-9-8(6-12-7)3-2-4-10(9)11(13)14/h2-6,13-14H,1H3
InChIKeyORTFKYYHJWWTAY-UHFFFAOYSA-N
MW187.01 g/mol
LogP0.22
Rot. Bonds1

About (3-methylisoquinolin-5-yl)boronic acid

(3-methylisoquinolin-5-yl)boronic acid (PubChem CID 119086201) has the molecular formula C10H10BNO2 and a molecular weight of 187.01 g/mol. Its IUPAC name is (3-methylisoquinolin-5-yl)boronic acid.

Molecular Properties

Compound Name(3-methylisoquinolin-5-yl)boronic acid
PubChem CID119086201
Molecular FormulaC10H10BNO2
Molecular Weight187.01 g/mol
Exact Mass187.08
IUPAC Name(3-methylisoquinolin-5-yl)boronic acid
SMILESCc1cc2c(B(O)O)cccc2cn1
InChIInChI=1S/C10H10BNO2/c1-7-5-9-8(6-12-7)3-2-4-10(9)11(13)14/h2-6,13-14H,1H3
InChIKeyORTFKYYHJWWTAY-UHFFFAOYSA-N
XLogP0.22
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.01
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-methylisoquinolin-5-yl)boronic acid?
The IUPAC name of (3-methylisoquinolin-5-yl)boronic acid (CID 119086201) is (3-methylisoquinolin-5-yl)boronic acid.
What is the SMILES notation for (3-methylisoquinolin-5-yl)boronic acid?
The canonical SMILES for (3-methylisoquinolin-5-yl)boronic acid is Cc1cc2c(B(O)O)cccc2cn1.
What is the InChIKey of (3-methylisoquinolin-5-yl)boronic acid?
The InChIKey is ORTFKYYHJWWTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BNO2/c1-7-5-9-8(6-12-7)3-2-4-10(9)11(13)14/h2-6,13-14H,1H3.
What are the key properties of (3-methylisoquinolin-5-yl)boronic acid?
(3-methylisoquinolin-5-yl)boronic acid has a molecular weight of 187.01 g/mol, XLogP of 0.22, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylisoquinolin-5-yl)boronic acid is sourced from PubChem (CID 119086201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).