[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]boronic acid

C8H10BNO3 — CID 119085473

IUPAC[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]boronic acid
SMILESC/C(=N\O)c1ccccc1B(O)O
InChIInChI=1S/C8H10BNO3/c1-6(10-13)7-4-2-3-5-8(7)9(11)12/h2-5,11-13H,1H3/b10-6+
InChIKeyMWTXPCCYVVOLPE-UXBLZVDNSA-N
MW178.98 g/mol
LogP-0.44
Rot. Bonds2

About [2-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]boronic acid

[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]boronic acid (PubChem CID 119085473) has the molecular formula C8H10BNO3 and a molecular weight of 178.98 g/mol. Its IUPAC name is [2-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]boronic acid.

Molecular Properties

Compound Name[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]boronic acid
PubChem CID119085473
Molecular FormulaC8H10BNO3
Molecular Weight178.98 g/mol
Exact Mass179.08
IUPAC Name[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]boronic acid
SMILESC/C(=N\O)c1ccccc1B(O)O
InChIInChI=1S/C8H10BNO3/c1-6(10-13)7-4-2-3-5-8(7)9(11)12/h2-5,11-13H,1H3/b10-6+
InChIKeyMWTXPCCYVVOLPE-UXBLZVDNSA-N
XLogP-0.44
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.98
LogP ≤ 5-0.44
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 [2-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]boronic acid?
The IUPAC name of [2-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]boronic acid (CID 119085473) is [2-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]boronic acid.
What is the SMILES notation for [2-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]boronic acid?
The canonical SMILES for [2-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]boronic acid is C/C(=N\O)c1ccccc1B(O)O.
What is the InChIKey of [2-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]boronic acid?
The InChIKey is MWTXPCCYVVOLPE-UXBLZVDNSA-N. The full InChI is InChI=1S/C8H10BNO3/c1-6(10-13)7-4-2-3-5-8(7)9(11)12/h2-5,11-13H,1H3/b10-6+.
What are the key properties of [2-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]boronic acid?
[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]boronic acid has a molecular weight of 178.98 g/mol, XLogP of -0.44, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]boronic acid is sourced from PubChem (CID 119085473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).