(3-methyl-1H-isoindol-5-yl)boronic acid

C9H10BNO2 — CID 167697282

IUPAC(3-methyl-1H-isoindol-5-yl)boronic acid
SMILESCC1=NCc2ccc(B(O)O)cc21
InChIInChI=1S/C9H10BNO2/c1-6-9-4-8(10(12)13)3-2-7(9)5-11-6/h2-4,12-13H,5H2,1H3
InChIKeyZYKKYJKLSMNTIN-UHFFFAOYSA-N
MW175.00 g/mol
LogP-0.31
Rot. Bonds1

About (3-methyl-1H-isoindol-5-yl)boronic acid

(3-methyl-1H-isoindol-5-yl)boronic acid (PubChem CID 167697282) has the molecular formula C9H10BNO2 and a molecular weight of 175.00 g/mol. Its IUPAC name is (3-methyl-1H-isoindol-5-yl)boronic acid.

Molecular Properties

Compound Name(3-methyl-1H-isoindol-5-yl)boronic acid
PubChem CID167697282
Molecular FormulaC9H10BNO2
Molecular Weight175.00 g/mol
Exact Mass175.08
IUPAC Name(3-methyl-1H-isoindol-5-yl)boronic acid
SMILESCC1=NCc2ccc(B(O)O)cc21
InChIInChI=1S/C9H10BNO2/c1-6-9-4-8(10(12)13)3-2-7(9)5-11-6/h2-4,12-13H,5H2,1H3
InChIKeyZYKKYJKLSMNTIN-UHFFFAOYSA-N
XLogP-0.31
TPSA52.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.00
LogP ≤ 5-0.31
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-methyl-1H-isoindol-5-yl)boronic acid?
The IUPAC name of (3-methyl-1H-isoindol-5-yl)boronic acid (CID 167697282) is (3-methyl-1H-isoindol-5-yl)boronic acid.
What is the SMILES notation for (3-methyl-1H-isoindol-5-yl)boronic acid?
The canonical SMILES for (3-methyl-1H-isoindol-5-yl)boronic acid is CC1=NCc2ccc(B(O)O)cc21.
What is the InChIKey of (3-methyl-1H-isoindol-5-yl)boronic acid?
The InChIKey is ZYKKYJKLSMNTIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BNO2/c1-6-9-4-8(10(12)13)3-2-7(9)5-11-6/h2-4,12-13H,5H2,1H3.
What are the key properties of (3-methyl-1H-isoindol-5-yl)boronic acid?
(3-methyl-1H-isoindol-5-yl)boronic acid has a molecular weight of 175.00 g/mol, XLogP of -0.31, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1H-isoindol-5-yl)boronic acid is sourced from PubChem (CID 167697282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).