[4-methoxy-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]boronic acid

C8H9BO4 — CID 86671821

IUPAC[4-methoxy-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]boronic acid
SMILESCOC1=CC(=C=O)C(B(O)O)C=C1
InChIInChI=1S/C8H9BO4/c1-13-7-2-3-8(9(11)12)6(4-7)5-10/h2-4,8,11-12H,1H3
InChIKeyOIMCFMXDKCUXFM-UHFFFAOYSA-N
MW179.97 g/mol
LogP-0.31
Rot. Bonds2

About [4-methoxy-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]boronic acid

[4-methoxy-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]boronic acid (PubChem CID 86671821) has the molecular formula C8H9BO4 and a molecular weight of 179.97 g/mol. Its IUPAC name is [4-methoxy-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]boronic acid.

Molecular Properties

Compound Name[4-methoxy-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]boronic acid
PubChem CID86671821
Molecular FormulaC8H9BO4
Molecular Weight179.97 g/mol
Exact Mass180.06
IUPAC Name[4-methoxy-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]boronic acid
SMILESCOC1=CC(=C=O)C(B(O)O)C=C1
InChIInChI=1S/C8H9BO4/c1-13-7-2-3-8(9(11)12)6(4-7)5-10/h2-4,8,11-12H,1H3
InChIKeyOIMCFMXDKCUXFM-UHFFFAOYSA-N
XLogP-0.31
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.97
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-methoxy-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]boronic acid?
The IUPAC name of [4-methoxy-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]boronic acid (CID 86671821) is [4-methoxy-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]boronic acid.
What is the SMILES notation for [4-methoxy-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]boronic acid?
The canonical SMILES for [4-methoxy-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]boronic acid is COC1=CC(=C=O)C(B(O)O)C=C1.
What is the InChIKey of [4-methoxy-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]boronic acid?
The InChIKey is OIMCFMXDKCUXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BO4/c1-13-7-2-3-8(9(11)12)6(4-7)5-10/h2-4,8,11-12H,1H3.
What are the key properties of [4-methoxy-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]boronic acid?
[4-methoxy-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]boronic acid has a molecular weight of 179.97 g/mol, XLogP of -0.31, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxy-6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]boronic acid is sourced from PubChem (CID 86671821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).