(3-amino-5-ethoxy-4-pyridinyl)boronic acid

C7H11BN2O3 — CID 53398559

IUPAC(3-amino-5-ethoxy-4-pyridinyl)boronic acid
SMILESCCOc1cncc(N)c1B(O)O
InChIInChI=1S/C7H11BN2O3/c1-2-13-6-4-10-3-5(9)7(6)8(11)12/h3-4,11-12H,2,9H2,1H3
InChIKeyKGUJMQCOCWYHRB-UHFFFAOYSA-N
MW181.99 g/mol
LogP-1.26
Rot. Bonds3

About (3-amino-5-ethoxy-4-pyridinyl)boronic acid

(3-amino-5-ethoxy-4-pyridinyl)boronic acid (PubChem CID 53398559) has the molecular formula C7H11BN2O3 and a molecular weight of 181.99 g/mol. Its IUPAC name is (3-amino-5-ethoxy-4-pyridinyl)boronic acid.

Molecular Properties

Compound Name(3-amino-5-ethoxy-4-pyridinyl)boronic acid
PubChem CID53398559
Molecular FormulaC7H11BN2O3
Molecular Weight181.99 g/mol
Exact Mass182.09
IUPAC Name(3-amino-5-ethoxy-4-pyridinyl)boronic acid
SMILESCCOc1cncc(N)c1B(O)O
InChIInChI=1S/C7H11BN2O3/c1-2-13-6-4-10-3-5(9)7(6)8(11)12/h3-4,11-12H,2,9H2,1H3
InChIKeyKGUJMQCOCWYHRB-UHFFFAOYSA-N
XLogP-1.26
TPSA88.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.99
LogP ≤ 5-1.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-amino-5-ethoxy-4-pyridinyl)boronic acid?
The IUPAC name of (3-amino-5-ethoxy-4-pyridinyl)boronic acid (CID 53398559) is (3-amino-5-ethoxy-4-pyridinyl)boronic acid.
What is the SMILES notation for (3-amino-5-ethoxy-4-pyridinyl)boronic acid?
The canonical SMILES for (3-amino-5-ethoxy-4-pyridinyl)boronic acid is CCOc1cncc(N)c1B(O)O.
What is the InChIKey of (3-amino-5-ethoxy-4-pyridinyl)boronic acid?
The InChIKey is KGUJMQCOCWYHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BN2O3/c1-2-13-6-4-10-3-5(9)7(6)8(11)12/h3-4,11-12H,2,9H2,1H3.
What are the key properties of (3-amino-5-ethoxy-4-pyridinyl)boronic acid?
(3-amino-5-ethoxy-4-pyridinyl)boronic acid has a molecular weight of 181.99 g/mol, XLogP of -1.26, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-5-ethoxy-4-pyridinyl)boronic acid is sourced from PubChem (CID 53398559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).