4-bromo-2-[(E)-hydroxyiminomethyl]-6-methoxyphenol

C8H8BrNO3 — CID 135478080

IUPAC4-bromo-2-[(E)-hydroxyiminomethyl]-6-methoxyphenol
SMILESCOc1cc(Br)cc(/C=N/O)c1O
InChIInChI=1S/C8H8BrNO3/c1-13-7-3-6(9)2-5(4-10-12)8(7)11/h2-4,11-12H,1H3/b10-4+
InChIKeyIRKJWHRHLJBZSX-ONNFQVAWSA-N
MW246.06 g/mol
LogP1.97
Rot. Bonds2

About 4-bromo-2-[(E)-hydroxyiminomethyl]-6-methoxyphenol

4-bromo-2-[(E)-hydroxyiminomethyl]-6-methoxyphenol (PubChem CID 135478080) has the molecular formula C8H8BrNO3 and a molecular weight of 246.06 g/mol. Its IUPAC name is 4-bromo-2-[(E)-hydroxyiminomethyl]-6-methoxyphenol.

Molecular Properties

Compound Name4-bromo-2-[(E)-hydroxyiminomethyl]-6-methoxyphenol
PubChem CID135478080
Molecular FormulaC8H8BrNO3
Molecular Weight246.06 g/mol
Exact Mass244.97
IUPAC Name4-bromo-2-[(E)-hydroxyiminomethyl]-6-methoxyphenol
SMILESCOc1cc(Br)cc(/C=N/O)c1O
InChIInChI=1S/C8H8BrNO3/c1-13-7-3-6(9)2-5(4-10-12)8(7)11/h2-4,11-12H,1H3/b10-4+
InChIKeyIRKJWHRHLJBZSX-ONNFQVAWSA-N
XLogP1.97
TPSA62.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.06
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-bromo-2-[(E)-hydroxyiminomethyl]-6-methoxyphenol?
The IUPAC name of 4-bromo-2-[(E)-hydroxyiminomethyl]-6-methoxyphenol (CID 135478080) is 4-bromo-2-[(E)-hydroxyiminomethyl]-6-methoxyphenol.
What is the SMILES notation for 4-bromo-2-[(E)-hydroxyiminomethyl]-6-methoxyphenol?
The canonical SMILES for 4-bromo-2-[(E)-hydroxyiminomethyl]-6-methoxyphenol is COc1cc(Br)cc(/C=N/O)c1O.
What is the InChIKey of 4-bromo-2-[(E)-hydroxyiminomethyl]-6-methoxyphenol?
The InChIKey is IRKJWHRHLJBZSX-ONNFQVAWSA-N. The full InChI is InChI=1S/C8H8BrNO3/c1-13-7-3-6(9)2-5(4-10-12)8(7)11/h2-4,11-12H,1H3/b10-4+.
What are the key properties of 4-bromo-2-[(E)-hydroxyiminomethyl]-6-methoxyphenol?
4-bromo-2-[(E)-hydroxyiminomethyl]-6-methoxyphenol has a molecular weight of 246.06 g/mol, XLogP of 1.97, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(E)-hydroxyiminomethyl]-6-methoxyphenol is sourced from PubChem (CID 135478080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).