(2-octoxy-3-pyridinyl)boronic acid

C13H22BNO3 — CID 57324718

IUPAC(2-octoxy-3-pyridinyl)boronic acid
SMILESCCCCCCCCOc1ncccc1B(O)O
InChIInChI=1S/C13H22BNO3/c1-2-3-4-5-6-7-11-18-13-12(14(16)17)9-8-10-15-13/h8-10,16-17H,2-7,11H2,1H3
InChIKeyWVZNIGPPKNLABN-UHFFFAOYSA-N
MW251.13 g/mol
LogP1.50
Rot. Bonds9

About (2-octoxy-3-pyridinyl)boronic acid

(2-octoxy-3-pyridinyl)boronic acid (PubChem CID 57324718) has the molecular formula C13H22BNO3 and a molecular weight of 251.13 g/mol. Its IUPAC name is (2-octoxy-3-pyridinyl)boronic acid.

Molecular Properties

Compound Name(2-octoxy-3-pyridinyl)boronic acid
PubChem CID57324718
Molecular FormulaC13H22BNO3
Molecular Weight251.13 g/mol
Exact Mass251.17
IUPAC Name(2-octoxy-3-pyridinyl)boronic acid
SMILESCCCCCCCCOc1ncccc1B(O)O
InChIInChI=1S/C13H22BNO3/c1-2-3-4-5-6-7-11-18-13-12(14(16)17)9-8-10-15-13/h8-10,16-17H,2-7,11H2,1H3
InChIKeyWVZNIGPPKNLABN-UHFFFAOYSA-N
XLogP1.50
TPSA62.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.13
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2-octoxy-3-pyridinyl)boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-butoxy-3-pyridinyl)boronic acid
CID 56776625
2,3-didecoxypyridine
CID 151922374
2-pentoxypyridine-3-carbaldehyde
CID 11622489
2-hexoxypyridine-3-carbonitrile
CID 29001326
2-hexoxypyridine-3-carboximidamide
CID 29002899
2-hexoxypyridine-3-sulfonamide
CID 112572977
N-methyl-1-(2-pentoxy-3-pyridinyl)methanamine
CID 62292620
N-[(2-heptoxy-3-pyridinyl)methyl]propan-1-amine
CID 63490010
(2-propoxy-3-pyridinyl)-bis[(2-propoxy-3-pyridinyl)oxy]borane
CID 57219365
N-[(2-hexoxy-3-pyridinyl)methyl]cyclopropanamine
CID 62292572
2-methyl-N-[(2-octoxy-3-pyridinyl)methyl]propan-1-amine
CID 63488126
2,3-didodecoxyquinoxaline
CID 139934452

Frequently Asked Questions

What is the IUPAC name of (2-octoxy-3-pyridinyl)boronic acid?
The IUPAC name of (2-octoxy-3-pyridinyl)boronic acid (CID 57324718) is (2-octoxy-3-pyridinyl)boronic acid.
What is the SMILES notation for (2-octoxy-3-pyridinyl)boronic acid?
The canonical SMILES for (2-octoxy-3-pyridinyl)boronic acid is CCCCCCCCOc1ncccc1B(O)O.
What is the InChIKey of (2-octoxy-3-pyridinyl)boronic acid?
The InChIKey is WVZNIGPPKNLABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BNO3/c1-2-3-4-5-6-7-11-18-13-12(14(16)17)9-8-10-15-13/h8-10,16-17H,2-7,11H2,1H3.
What are the key properties of (2-octoxy-3-pyridinyl)boronic acid?
(2-octoxy-3-pyridinyl)boronic acid has a molecular weight of 251.13 g/mol, XLogP of 1.50, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-octoxy-3-pyridinyl)boronic acid is sourced from PubChem (CID 57324718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).