2-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]isoindole-1,3-dione

C15H10N2O5 — CID 135676063

IUPAC2-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1/N=C/c1ccc(O)c(O)c1O
InChIInChI=1S/C15H10N2O5/c18-11-6-5-8(12(19)13(11)20)7-16-17-14(21)9-3-1-2-4-10(9)15(17)22/h1-7,18-20H/b16-7+
InChIKeyDTKZRUGSXJZQAU-FRKPEAEDSA-N
MW298.25 g/mol
LogP1.43
Rot. Bonds2

About 2-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]isoindole-1,3-dione

2-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]isoindole-1,3-dione (PubChem CID 135676063) has the molecular formula C15H10N2O5 and a molecular weight of 298.25 g/mol. Its IUPAC name is 2-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]isoindole-1,3-dione
PubChem CID135676063
Molecular FormulaC15H10N2O5
Molecular Weight298.25 g/mol
Exact Mass298.06
IUPAC Name2-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1/N=C/c1ccc(O)c(O)c1O
InChIInChI=1S/C15H10N2O5/c18-11-6-5-8(12(19)13(11)20)7-16-17-14(21)9-3-1-2-4-10(9)15(17)22/h1-7,18-20H/b16-7+
InChIKeyDTKZRUGSXJZQAU-FRKPEAEDSA-N
XLogP1.43
TPSA110.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.25
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N'-(2,3,4-Trihydroxybenzylidene)benzohydrazide
CID 135433444
4-hydroxy-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide
CID 137211259
4-fluoro-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide
CID 137290302
4-methyl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide
CID 136259624
2-[(3,4-dihydroxybenzylidene)amino]-1H-isoindole-1,3(2H)-dione
CID 135401392
2-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]isoindole-1,3-dione
CID 135448416
2-[(E)-(4-fluorophenyl)methyleneamino]-6,7-dihydroxy-isoindolin-1-one
CID 24773961
2-[(E)-(2,3-dihydroxyphenyl)methyleneamino]-6,7-dihydroxy-isoindolin-1-one
CID 135823110
N-[(2,3,4-trihydroxyphenyl)methylideneamino]benzamide
CID 136446866
2-[(E)-(4-hydroxyphenyl)methyleneamino]isoindoline-1,3-dione
CID 135452548
2-[(2,3-Dihydroxyphenyl)methyleneamino]isoindoline-1,3-dione
CID 681152
2-[(2-Hydroxy-3-methoxy-phenyl)methyleneamino]isoindoline-1,3-dione
CID 707909

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]isoindole-1,3-dione?
The IUPAC name of 2-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]isoindole-1,3-dione (CID 135676063) is 2-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]isoindole-1,3-dione.
What is the SMILES notation for 2-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]isoindole-1,3-dione?
The canonical SMILES for 2-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1/N=C/c1ccc(O)c(O)c1O.
What is the InChIKey of 2-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]isoindole-1,3-dione?
The InChIKey is DTKZRUGSXJZQAU-FRKPEAEDSA-N. The full InChI is InChI=1S/C15H10N2O5/c18-11-6-5-8(12(19)13(11)20)7-16-17-14(21)9-3-1-2-4-10(9)15(17)22/h1-7,18-20H/b16-7+.
What are the key properties of 2-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]isoindole-1,3-dione?
2-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]isoindole-1,3-dione has a molecular weight of 298.25 g/mol, XLogP of 1.43, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]isoindole-1,3-dione is sourced from PubChem (CID 135676063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).