4-[(E)-C-[(4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]benzene-1,2,3-triol

C14H12FNO4 — CID 135879369

IUPAC4-[(E)-C-[(4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]benzene-1,2,3-triol
SMILESO/N=C(\Cc1ccc(F)cc1)c1ccc(O)c(O)c1O
InChIInChI=1S/C14H12FNO4/c15-9-3-1-8(2-4-9)7-11(16-20)10-5-6-12(17)14(19)13(10)18/h1-6,17-20H,7H2/b16-11+
InChIKeyIRPJFAXCSHEZKV-LFIBNONCSA-N
MW277.25 g/mol
LogP2.36
Rot. Bonds3

About 4-[(E)-C-[(4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]benzene-1,2,3-triol

4-[(E)-C-[(4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]benzene-1,2,3-triol (PubChem CID 135879369) has the molecular formula C14H12FNO4 and a molecular weight of 277.25 g/mol. Its IUPAC name is 4-[(E)-C-[(4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name4-[(E)-C-[(4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]benzene-1,2,3-triol
PubChem CID135879369
Molecular FormulaC14H12FNO4
Molecular Weight277.25 g/mol
Exact Mass277.08
IUPAC Name4-[(E)-C-[(4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]benzene-1,2,3-triol
SMILESO/N=C(\Cc1ccc(F)cc1)c1ccc(O)c(O)c1O
InChIInChI=1S/C14H12FNO4/c15-9-3-1-8(2-4-9)7-11(16-20)10-5-6-12(17)14(19)13(10)18/h1-6,17-20H,7H2/b16-11+
InChIKeyIRPJFAXCSHEZKV-LFIBNONCSA-N
XLogP2.36
TPSA93.28 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.25
LogP ≤ 52.36
H-Bond Donors ≤ 54
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': '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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Related Compounds

Dihydropiceatannol
CID 152444
(1E)-1-(2,4-Dihydroxyphenyl)ethanone oxime
CID 135399628
(4E)-4-[(2-benzhydrylidenehydrazinyl)methylidene]-2,3-dihydroxycyclohexa-2,5-dien-1-one
CID 135521596
1-(2,4-Dihydroxyphenyl)ethanone oxime
CID 135400493
(E)-2,4,5-Trihydroxybenzaldehyde O-benzyl oxime (9)
CID 136661639
Carbonic anhydrase isoenzymes inhibitor, 15
CID 57404367
4-[2-(4-Fluorophenyl)ethyl]benzene-1,2,3-triol
CID 46195675
[1,1'-Biphenyl]-2,3,4-triol
CID 77533
(1,1'-Biphenyl)-2,3',4,4'-tetrol
CID 5321124
4-[(2-Fluorophenyl)(hydroxyimino)methyl]benzene-1,3-diol
CID 135657536
1-Propanone, 1-(2,4-dihydroxyphenyl)-, oxime
CID 89905
2',4'-Dihydroxypropiophenone oxime
CID 135489456

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-C-[(4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]benzene-1,2,3-triol?
The IUPAC name of 4-[(E)-C-[(4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]benzene-1,2,3-triol (CID 135879369) is 4-[(E)-C-[(4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]benzene-1,2,3-triol.
What is the SMILES notation for 4-[(E)-C-[(4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]benzene-1,2,3-triol?
The canonical SMILES for 4-[(E)-C-[(4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]benzene-1,2,3-triol is O/N=C(\Cc1ccc(F)cc1)c1ccc(O)c(O)c1O.
What is the InChIKey of 4-[(E)-C-[(4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]benzene-1,2,3-triol?
The InChIKey is IRPJFAXCSHEZKV-LFIBNONCSA-N. The full InChI is InChI=1S/C14H12FNO4/c15-9-3-1-8(2-4-9)7-11(16-20)10-5-6-12(17)14(19)13(10)18/h1-6,17-20H,7H2/b16-11+.
What are the key properties of 4-[(E)-C-[(4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]benzene-1,2,3-triol?
4-[(E)-C-[(4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]benzene-1,2,3-triol has a molecular weight of 277.25 g/mol, XLogP of 2.36, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-C-[(4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]benzene-1,2,3-triol is sourced from PubChem (CID 135879369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).