[(4E)-4-hydroxyimino-6-methylcyclohexa-1,5-dien-1-yl]boronic acid

C7H10BNO3 — CID 75409865

IUPAC[(4E)-4-hydroxyimino-6-methylcyclohexa-1,5-dien-1-yl]boronic acid
SMILESCC1=C/C(=N/O)CC=C1B(O)O
InChIInChI=1S/C7H10BNO3/c1-5-4-6(9-12)2-3-7(5)8(10)11/h3-4,10-12H,2H2,1H3/b9-6+
InChIKeyWSAQYXFSZXEXFM-RMKNXTFCSA-N
MW166.97 g/mol
LogP0.10
Rot. Bonds1

About [(4E)-4-hydroxyimino-6-methylcyclohexa-1,5-dien-1-yl]boronic acid

[(4E)-4-hydroxyimino-6-methylcyclohexa-1,5-dien-1-yl]boronic acid (PubChem CID 75409865) has the molecular formula C7H10BNO3 and a molecular weight of 166.97 g/mol. Its IUPAC name is [(4E)-4-hydroxyimino-6-methylcyclohexa-1,5-dien-1-yl]boronic acid.

Molecular Properties

Compound Name[(4E)-4-hydroxyimino-6-methylcyclohexa-1,5-dien-1-yl]boronic acid
PubChem CID75409865
Molecular FormulaC7H10BNO3
Molecular Weight166.97 g/mol
Exact Mass167.08
IUPAC Name[(4E)-4-hydroxyimino-6-methylcyclohexa-1,5-dien-1-yl]boronic acid
SMILESCC1=C/C(=N/O)CC=C1B(O)O
InChIInChI=1S/C7H10BNO3/c1-5-4-6(9-12)2-3-7(5)8(10)11/h3-4,10-12H,2H2,1H3/b9-6+
InChIKeyWSAQYXFSZXEXFM-RMKNXTFCSA-N
XLogP0.10
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.97
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4E)-4-hydroxyimino-6-methylcyclohexa-1,5-dien-1-yl]boronic acid?
The IUPAC name of [(4E)-4-hydroxyimino-6-methylcyclohexa-1,5-dien-1-yl]boronic acid (CID 75409865) is [(4E)-4-hydroxyimino-6-methylcyclohexa-1,5-dien-1-yl]boronic acid.
What is the SMILES notation for [(4E)-4-hydroxyimino-6-methylcyclohexa-1,5-dien-1-yl]boronic acid?
The canonical SMILES for [(4E)-4-hydroxyimino-6-methylcyclohexa-1,5-dien-1-yl]boronic acid is CC1=C/C(=N/O)CC=C1B(O)O.
What is the InChIKey of [(4E)-4-hydroxyimino-6-methylcyclohexa-1,5-dien-1-yl]boronic acid?
The InChIKey is WSAQYXFSZXEXFM-RMKNXTFCSA-N. The full InChI is InChI=1S/C7H10BNO3/c1-5-4-6(9-12)2-3-7(5)8(10)11/h3-4,10-12H,2H2,1H3/b9-6+.
What are the key properties of [(4E)-4-hydroxyimino-6-methylcyclohexa-1,5-dien-1-yl]boronic acid?
[(4E)-4-hydroxyimino-6-methylcyclohexa-1,5-dien-1-yl]boronic acid has a molecular weight of 166.97 g/mol, XLogP of 0.10, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E)-4-hydroxyimino-6-methylcyclohexa-1,5-dien-1-yl]boronic acid is sourced from PubChem (CID 75409865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).