3-bromo-5-[(E)-hydroxyiminomethyl]benzoic acid

C8H6BrNO3 — CID 87195420

IUPAC3-bromo-5-[(E)-hydroxyiminomethyl]benzoic acid
SMILESO=C(O)c1cc(Br)cc(/C=N/O)c1
InChIInChI=1S/C8H6BrNO3/c9-7-2-5(4-10-13)1-6(3-7)8(11)12/h1-4,13H,(H,11,12)/b10-4+
InChIKeyBOSUNCLEIJMCSX-ONNFQVAWSA-N
MW244.04 g/mol
LogP1.96
Rot. Bonds2

About 3-bromo-5-[(E)-hydroxyiminomethyl]benzoic acid

3-bromo-5-[(E)-hydroxyiminomethyl]benzoic acid (PubChem CID 87195420) has the molecular formula C8H6BrNO3 and a molecular weight of 244.04 g/mol. Its IUPAC name is 3-bromo-5-[(E)-hydroxyiminomethyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-5-[(E)-hydroxyiminomethyl]benzoic acid
PubChem CID87195420
Molecular FormulaC8H6BrNO3
Molecular Weight244.04 g/mol
Exact Mass242.95
IUPAC Name3-bromo-5-[(E)-hydroxyiminomethyl]benzoic acid
SMILESO=C(O)c1cc(Br)cc(/C=N/O)c1
InChIInChI=1S/C8H6BrNO3/c9-7-2-5(4-10-13)1-6(3-7)8(11)12/h1-4,13H,(H,11,12)/b10-4+
InChIKeyBOSUNCLEIJMCSX-ONNFQVAWSA-N
XLogP1.96
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.04
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 3-bromo-5-[(E)-hydroxyiminomethyl]benzoic acid?
The IUPAC name of 3-bromo-5-[(E)-hydroxyiminomethyl]benzoic acid (CID 87195420) is 3-bromo-5-[(E)-hydroxyiminomethyl]benzoic acid.
What is the SMILES notation for 3-bromo-5-[(E)-hydroxyiminomethyl]benzoic acid?
The canonical SMILES for 3-bromo-5-[(E)-hydroxyiminomethyl]benzoic acid is O=C(O)c1cc(Br)cc(/C=N/O)c1.
What is the InChIKey of 3-bromo-5-[(E)-hydroxyiminomethyl]benzoic acid?
The InChIKey is BOSUNCLEIJMCSX-ONNFQVAWSA-N. The full InChI is InChI=1S/C8H6BrNO3/c9-7-2-5(4-10-13)1-6(3-7)8(11)12/h1-4,13H,(H,11,12)/b10-4+.
What are the key properties of 3-bromo-5-[(E)-hydroxyiminomethyl]benzoic acid?
3-bromo-5-[(E)-hydroxyiminomethyl]benzoic acid has a molecular weight of 244.04 g/mol, XLogP of 1.96, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[(E)-hydroxyiminomethyl]benzoic acid is sourced from PubChem (CID 87195420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).