(5-methyl-1,3,5,7a-tetrahydro-2-benzofuran-4-yl)boronic acid

C9H13BO3 — CID 166560920

IUPAC(5-methyl-1,3,5,7a-tetrahydro-2-benzofuran-4-yl)boronic acid
SMILESCC1C=CC2COCC2=C1B(O)O
InChIInChI=1S/C9H13BO3/c1-6-2-3-7-4-13-5-8(7)9(6)10(11)12/h2-3,6-7,11-12H,4-5H2,1H3
InChIKeyHZEVZMQPVGEMTO-UHFFFAOYSA-N
MW180.01 g/mol
LogP0.15
Rot. Bonds1

About (5-methyl-1,3,5,7a-tetrahydro-2-benzofuran-4-yl)boronic acid

(5-methyl-1,3,5,7a-tetrahydro-2-benzofuran-4-yl)boronic acid (PubChem CID 166560920) has the molecular formula C9H13BO3 and a molecular weight of 180.01 g/mol. Its IUPAC name is (5-methyl-1,3,5,7a-tetrahydro-2-benzofuran-4-yl)boronic acid.

Molecular Properties

Compound Name(5-methyl-1,3,5,7a-tetrahydro-2-benzofuran-4-yl)boronic acid
PubChem CID166560920
Molecular FormulaC9H13BO3
Molecular Weight180.01 g/mol
Exact Mass180.10
IUPAC Name(5-methyl-1,3,5,7a-tetrahydro-2-benzofuran-4-yl)boronic acid
SMILESCC1C=CC2COCC2=C1B(O)O
InChIInChI=1S/C9H13BO3/c1-6-2-3-7-4-13-5-8(7)9(6)10(11)12/h2-3,6-7,11-12H,4-5H2,1H3
InChIKeyHZEVZMQPVGEMTO-UHFFFAOYSA-N
XLogP0.15
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.01
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-1,3,5,7a-tetrahydro-2-benzofuran-4-yl)boronic acid?
The IUPAC name of (5-methyl-1,3,5,7a-tetrahydro-2-benzofuran-4-yl)boronic acid (CID 166560920) is (5-methyl-1,3,5,7a-tetrahydro-2-benzofuran-4-yl)boronic acid.
What is the SMILES notation for (5-methyl-1,3,5,7a-tetrahydro-2-benzofuran-4-yl)boronic acid?
The canonical SMILES for (5-methyl-1,3,5,7a-tetrahydro-2-benzofuran-4-yl)boronic acid is CC1C=CC2COCC2=C1B(O)O.
What is the InChIKey of (5-methyl-1,3,5,7a-tetrahydro-2-benzofuran-4-yl)boronic acid?
The InChIKey is HZEVZMQPVGEMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BO3/c1-6-2-3-7-4-13-5-8(7)9(6)10(11)12/h2-3,6-7,11-12H,4-5H2,1H3.
What are the key properties of (5-methyl-1,3,5,7a-tetrahydro-2-benzofuran-4-yl)boronic acid?
(5-methyl-1,3,5,7a-tetrahydro-2-benzofuran-4-yl)boronic acid has a molecular weight of 180.01 g/mol, XLogP of 0.15, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-1,3,5,7a-tetrahydro-2-benzofuran-4-yl)boronic acid is sourced from PubChem (CID 166560920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).