[6-ethoxy-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl]oxyboronic acid

C9H11BO5 — CID 174495512

IUPAC[6-ethoxy-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl]oxyboronic acid
SMILESCCOC1C(=C=O)C=CC=C1OB(O)O
InChIInChI=1S/C9H11BO5/c1-2-14-9-7(6-11)4-3-5-8(9)15-10(12)13/h3-5,9,12-13H,2H2,1H3
InChIKeyXHOYLFQBCNMWHB-UHFFFAOYSA-N
MW209.99 g/mol
LogP-0.41
Rot. Bonds4

About [6-ethoxy-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl]oxyboronic acid

[6-ethoxy-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl]oxyboronic acid (PubChem CID 174495512) has the molecular formula C9H11BO5 and a molecular weight of 209.99 g/mol. Its IUPAC name is [6-ethoxy-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl]oxyboronic acid.

Molecular Properties

Compound Name[6-ethoxy-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl]oxyboronic acid
PubChem CID174495512
Molecular FormulaC9H11BO5
Molecular Weight209.99 g/mol
Exact Mass210.07
IUPAC Name[6-ethoxy-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl]oxyboronic acid
SMILESCCOC1C(=C=O)C=CC=C1OB(O)O
InChIInChI=1S/C9H11BO5/c1-2-14-9-7(6-11)4-3-5-8(9)15-10(12)13/h3-5,9,12-13H,2H2,1H3
InChIKeyXHOYLFQBCNMWHB-UHFFFAOYSA-N
XLogP-0.41
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.99
LogP ≤ 5-0.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [6-ethoxy-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl]oxyboronic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [6-ethoxy-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl]oxyboronic acid?
The IUPAC name of [6-ethoxy-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl]oxyboronic acid (CID 174495512) is [6-ethoxy-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl]oxyboronic acid.
What is the SMILES notation for [6-ethoxy-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl]oxyboronic acid?
The canonical SMILES for [6-ethoxy-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl]oxyboronic acid is CCOC1C(=C=O)C=CC=C1OB(O)O.
What is the InChIKey of [6-ethoxy-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl]oxyboronic acid?
The InChIKey is XHOYLFQBCNMWHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BO5/c1-2-14-9-7(6-11)4-3-5-8(9)15-10(12)13/h3-5,9,12-13H,2H2,1H3.
What are the key properties of [6-ethoxy-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl]oxyboronic acid?
[6-ethoxy-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl]oxyboronic acid has a molecular weight of 209.99 g/mol, XLogP of -0.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-ethoxy-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl]oxyboronic acid is sourced from PubChem (CID 174495512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).