4-[(E)-N-hydroxy-C-[(3-methoxyphenyl)methyl]carbonimidoyl]benzene-1,2,3-triol

C15H15NO5 — CID 135923228

IUPAC4-[(E)-N-hydroxy-C-[(3-methoxyphenyl)methyl]carbonimidoyl]benzene-1,2,3-triol
SMILESCOc1cccc(C/C(=N\O)c2ccc(O)c(O)c2O)c1
InChIInChI=1S/C15H15NO5/c1-21-10-4-2-3-9(7-10)8-12(16-20)11-5-6-13(17)15(19)14(11)18/h2-7,17-20H,8H2,1H3/b16-12+
InChIKeyJHORIJIHVKPKKZ-FOWTUZBSSA-N
MW289.29 g/mol
LogP2.23
Rot. Bonds4

About 4-[(E)-N-hydroxy-C-[(3-methoxyphenyl)methyl]carbonimidoyl]benzene-1,2,3-triol

4-[(E)-N-hydroxy-C-[(3-methoxyphenyl)methyl]carbonimidoyl]benzene-1,2,3-triol (PubChem CID 135923228) has the molecular formula C15H15NO5 and a molecular weight of 289.29 g/mol. Its IUPAC name is 4-[(E)-N-hydroxy-C-[(3-methoxyphenyl)methyl]carbonimidoyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name4-[(E)-N-hydroxy-C-[(3-methoxyphenyl)methyl]carbonimidoyl]benzene-1,2,3-triol
PubChem CID135923228
Molecular FormulaC15H15NO5
Molecular Weight289.29 g/mol
Exact Mass289.10
IUPAC Name4-[(E)-N-hydroxy-C-[(3-methoxyphenyl)methyl]carbonimidoyl]benzene-1,2,3-triol
SMILESCOc1cccc(C/C(=N\O)c2ccc(O)c(O)c2O)c1
InChIInChI=1S/C15H15NO5/c1-21-10-4-2-3-9(7-10)8-12(16-20)11-5-6-13(17)15(19)14(11)18/h2-7,17-20H,8H2,1H3/b16-12+
InChIKeyJHORIJIHVKPKKZ-FOWTUZBSSA-N
XLogP2.23
TPSA102.51 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 52.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

N'-hydroxy-2-(3-methoxyphenyl)ethanimidamide
CID 4601584
N'-hydroxy-2-(3-methoxyphenyl)ethanimidamide;hydrochloride
CID 57368856
1-(2-hydroxy-5-methoxyphenyl)-2-(3-methoxyphenyl)ethanone
CID 121242102
methyl 2-[2-[N-hydroxy-C-[(3-methoxyphenyl)methyl]carbonimidoyl]phenyl]-3-methoxyprop-2-enoate
CID 154345882
1-(2,4-dihydroxyphenyl)-2-(3-methoxyphenyl)ethanone
CID 15126648
4,6-bis[2-(3-methoxyphenyl)ethyl]benzene-1,2,3-triol
CID 172870856
(3-methoxyphenyl)(113C)methanol
CID 11593446
1-ethyl-3-methoxybenzene;hydrofluoride
CID 174493623
2-[N-hydroxy-C-(pyridin-2-ylmethyl)carbonimidoyl]-5-methoxyphenol
CID 3887357
N-[4-(3-methoxyphenyl)butan-2-ylidene]hydroxylamine
CID 71379556
(NZ)-N-[1-(3-methoxyphenyl)-4-methylpentan-3-ylidene]hydroxylamine
CID 177423869
N-[1-(3-methoxyphenyl)propylidene]hydroxylamine
CID 159100892

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-N-hydroxy-C-[(3-methoxyphenyl)methyl]carbonimidoyl]benzene-1,2,3-triol?
The IUPAC name of 4-[(E)-N-hydroxy-C-[(3-methoxyphenyl)methyl]carbonimidoyl]benzene-1,2,3-triol (CID 135923228) is 4-[(E)-N-hydroxy-C-[(3-methoxyphenyl)methyl]carbonimidoyl]benzene-1,2,3-triol.
What is the SMILES notation for 4-[(E)-N-hydroxy-C-[(3-methoxyphenyl)methyl]carbonimidoyl]benzene-1,2,3-triol?
The canonical SMILES for 4-[(E)-N-hydroxy-C-[(3-methoxyphenyl)methyl]carbonimidoyl]benzene-1,2,3-triol is COc1cccc(C/C(=N\O)c2ccc(O)c(O)c2O)c1.
What is the InChIKey of 4-[(E)-N-hydroxy-C-[(3-methoxyphenyl)methyl]carbonimidoyl]benzene-1,2,3-triol?
The InChIKey is JHORIJIHVKPKKZ-FOWTUZBSSA-N. The full InChI is InChI=1S/C15H15NO5/c1-21-10-4-2-3-9(7-10)8-12(16-20)11-5-6-13(17)15(19)14(11)18/h2-7,17-20H,8H2,1H3/b16-12+.
What are the key properties of 4-[(E)-N-hydroxy-C-[(3-methoxyphenyl)methyl]carbonimidoyl]benzene-1,2,3-triol?
4-[(E)-N-hydroxy-C-[(3-methoxyphenyl)methyl]carbonimidoyl]benzene-1,2,3-triol has a molecular weight of 289.29 g/mol, XLogP of 2.23, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-N-hydroxy-C-[(3-methoxyphenyl)methyl]carbonimidoyl]benzene-1,2,3-triol is sourced from PubChem (CID 135923228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).