2-[(E)-hydroxyiminomethyl]-4-methylbenzene-1,3,5-triol

C8H9NO4 — CID 137257561

IUPAC2-[(E)-hydroxyiminomethyl]-4-methylbenzene-1,3,5-triol
SMILESCc1c(O)cc(O)c(/C=N/O)c1O
InChIInChI=1S/C8H9NO4/c1-4-6(10)2-7(11)5(3-9-13)8(4)12/h2-3,10-13H,1H3/b9-3+
InChIKeyWTNWLYLIJNZOOE-YCRREMRBSA-N
MW183.16 g/mol
LogP0.92
Rot. Bonds1

About 2-[(E)-hydroxyiminomethyl]-4-methylbenzene-1,3,5-triol

2-[(E)-hydroxyiminomethyl]-4-methylbenzene-1,3,5-triol (PubChem CID 137257561) has the molecular formula C8H9NO4 and a molecular weight of 183.16 g/mol. Its IUPAC name is 2-[(E)-hydroxyiminomethyl]-4-methylbenzene-1,3,5-triol.

Molecular Properties

Compound Name2-[(E)-hydroxyiminomethyl]-4-methylbenzene-1,3,5-triol
PubChem CID137257561
Molecular FormulaC8H9NO4
Molecular Weight183.16 g/mol
Exact Mass183.05
IUPAC Name2-[(E)-hydroxyiminomethyl]-4-methylbenzene-1,3,5-triol
SMILESCc1c(O)cc(O)c(/C=N/O)c1O
InChIInChI=1S/C8H9NO4/c1-4-6(10)2-7(11)5(3-9-13)8(4)12/h2-3,10-13H,1H3/b9-3+
InChIKeyWTNWLYLIJNZOOE-YCRREMRBSA-N
XLogP0.92
TPSA93.28 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.16
LogP ≤ 50.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 2-[(E)-hydroxyiminomethyl]-4-methylbenzene-1,3,5-triol?
The IUPAC name of 2-[(E)-hydroxyiminomethyl]-4-methylbenzene-1,3,5-triol (CID 137257561) is 2-[(E)-hydroxyiminomethyl]-4-methylbenzene-1,3,5-triol.
What is the SMILES notation for 2-[(E)-hydroxyiminomethyl]-4-methylbenzene-1,3,5-triol?
The canonical SMILES for 2-[(E)-hydroxyiminomethyl]-4-methylbenzene-1,3,5-triol is Cc1c(O)cc(O)c(/C=N/O)c1O.
What is the InChIKey of 2-[(E)-hydroxyiminomethyl]-4-methylbenzene-1,3,5-triol?
The InChIKey is WTNWLYLIJNZOOE-YCRREMRBSA-N. The full InChI is InChI=1S/C8H9NO4/c1-4-6(10)2-7(11)5(3-9-13)8(4)12/h2-3,10-13H,1H3/b9-3+.
What are the key properties of 2-[(E)-hydroxyiminomethyl]-4-methylbenzene-1,3,5-triol?
2-[(E)-hydroxyiminomethyl]-4-methylbenzene-1,3,5-triol has a molecular weight of 183.16 g/mol, XLogP of 0.92, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-hydroxyiminomethyl]-4-methylbenzene-1,3,5-triol is sourced from PubChem (CID 137257561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).