5-[(E)-phenylmethoxyiminomethyl]benzene-1,2,4-triol

C14H13NO4 — CID 136661639

IUPAC5-[(E)-phenylmethoxyiminomethyl]benzene-1,2,4-triol
SMILESOc1cc(O)c(/C=N/OCc2ccccc2)cc1O
InChIInChI=1S/C14H13NO4/c16-12-7-14(18)13(17)6-11(12)8-15-19-9-10-4-2-1-3-5-10/h1-8,16-18H,9H2/b15-8+
InChIKeyQPMLWCHRZILPMO-OVCLIPMQSA-N
MW259.26 g/mol
LogP2.35
Rot. Bonds4

About 5-[(E)-phenylmethoxyiminomethyl]benzene-1,2,4-triol

5-[(E)-phenylmethoxyiminomethyl]benzene-1,2,4-triol (PubChem CID 136661639) has the molecular formula C14H13NO4 and a molecular weight of 259.26 g/mol. Its IUPAC name is 5-[(E)-phenylmethoxyiminomethyl]benzene-1,2,4-triol.

Molecular Properties

Compound Name5-[(E)-phenylmethoxyiminomethyl]benzene-1,2,4-triol
PubChem CID136661639
Molecular FormulaC14H13NO4
Molecular Weight259.26 g/mol
Exact Mass259.08
IUPAC Name5-[(E)-phenylmethoxyiminomethyl]benzene-1,2,4-triol
SMILESOc1cc(O)c(/C=N/OCc2ccccc2)cc1O
InChIInChI=1S/C14H13NO4/c16-12-7-14(18)13(17)6-11(12)8-15-19-9-10-4-2-1-3-5-10/h1-8,16-18H,9H2/b15-8+
InChIKeyQPMLWCHRZILPMO-OVCLIPMQSA-N
XLogP2.35
TPSA82.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_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 5-[(E)-phenylmethoxyiminomethyl]benzene-1,2,4-triol?
The IUPAC name of 5-[(E)-phenylmethoxyiminomethyl]benzene-1,2,4-triol (CID 136661639) is 5-[(E)-phenylmethoxyiminomethyl]benzene-1,2,4-triol.
What is the SMILES notation for 5-[(E)-phenylmethoxyiminomethyl]benzene-1,2,4-triol?
The canonical SMILES for 5-[(E)-phenylmethoxyiminomethyl]benzene-1,2,4-triol is Oc1cc(O)c(/C=N/OCc2ccccc2)cc1O.
What is the InChIKey of 5-[(E)-phenylmethoxyiminomethyl]benzene-1,2,4-triol?
The InChIKey is QPMLWCHRZILPMO-OVCLIPMQSA-N. The full InChI is InChI=1S/C14H13NO4/c16-12-7-14(18)13(17)6-11(12)8-15-19-9-10-4-2-1-3-5-10/h1-8,16-18H,9H2/b15-8+.
What are the key properties of 5-[(E)-phenylmethoxyiminomethyl]benzene-1,2,4-triol?
5-[(E)-phenylmethoxyiminomethyl]benzene-1,2,4-triol has a molecular weight of 259.26 g/mol, XLogP of 2.35, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-phenylmethoxyiminomethyl]benzene-1,2,4-triol is sourced from PubChem (CID 136661639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).