[4-ethoxy-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl]boronic acid

C9H11BO4 — CID 87343528

IUPAC[4-ethoxy-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl]boronic acid
SMILESCCOC1=CC=C(B(O)O)CC1=C=O
InChIInChI=1S/C9H11BO4/c1-2-14-9-4-3-8(10(12)13)5-7(9)6-11/h3-4,12-13H,2,5H2,1H3
InChIKeyPQAPMHKLRYYBNZ-UHFFFAOYSA-N
MW194.00 g/mol
LogP0.01
Rot. Bonds3

About [4-ethoxy-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl]boronic acid

[4-ethoxy-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl]boronic acid (PubChem CID 87343528) has the molecular formula C9H11BO4 and a molecular weight of 194.00 g/mol. Its IUPAC name is [4-ethoxy-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl]boronic acid.

Molecular Properties

Compound Name[4-ethoxy-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl]boronic acid
PubChem CID87343528
Molecular FormulaC9H11BO4
Molecular Weight194.00 g/mol
Exact Mass194.08
IUPAC Name[4-ethoxy-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl]boronic acid
SMILESCCOC1=CC=C(B(O)O)CC1=C=O
InChIInChI=1S/C9H11BO4/c1-2-14-9-4-3-8(10(12)13)5-7(9)6-11/h3-4,12-13H,2,5H2,1H3
InChIKeyPQAPMHKLRYYBNZ-UHFFFAOYSA-N
XLogP0.01
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.00
LogP ≤ 50.01
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-ethoxy-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl]boronic acid?
The IUPAC name of [4-ethoxy-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl]boronic acid (CID 87343528) is [4-ethoxy-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl]boronic acid.
What is the SMILES notation for [4-ethoxy-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl]boronic acid?
The canonical SMILES for [4-ethoxy-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl]boronic acid is CCOC1=CC=C(B(O)O)CC1=C=O.
What is the InChIKey of [4-ethoxy-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl]boronic acid?
The InChIKey is PQAPMHKLRYYBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BO4/c1-2-14-9-4-3-8(10(12)13)5-7(9)6-11/h3-4,12-13H,2,5H2,1H3.
What are the key properties of [4-ethoxy-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl]boronic acid?
[4-ethoxy-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl]boronic acid has a molecular weight of 194.00 g/mol, XLogP of 0.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-ethoxy-5-(oxomethylidene)cyclohexa-1,3-dien-1-yl]boronic acid is sourced from PubChem (CID 87343528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).