2-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]isoindole-1,3-dione

C17H14N2O3 — CID 135799454

IUPAC2-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]isoindole-1,3-dione
SMILESCc1cc(/C=N/N2C(=O)c3ccccc3C2=O)cc(C)c1O
InChIInChI=1S/C17H14N2O3/c1-10-7-12(8-11(2)15(10)20)9-18-19-16(21)13-5-3-4-6-14(13)17(19)22/h3-9,20H,1-2H3/b18-9+
InChIKeyGPXTTWYHNKYLSP-GIJQJNRQSA-N
MW294.31 g/mol
LogP2.64
Rot. Bonds2

About 2-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]isoindole-1,3-dione

2-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]isoindole-1,3-dione (PubChem CID 135799454) has the molecular formula C17H14N2O3 and a molecular weight of 294.31 g/mol. Its IUPAC name is 2-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]isoindole-1,3-dione
PubChem CID135799454
Molecular FormulaC17H14N2O3
Molecular Weight294.31 g/mol
Exact Mass294.10
IUPAC Name2-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]isoindole-1,3-dione
SMILESCc1cc(/C=N/N2C(=O)c3ccccc3C2=O)cc(C)c1O
InChIInChI=1S/C17H14N2O3/c1-10-7-12(8-11(2)15(10)20)9-18-19-16(21)13-5-3-4-6-14(13)17(19)22/h3-9,20H,1-2H3/b18-9+
InChIKeyGPXTTWYHNKYLSP-GIJQJNRQSA-N
XLogP2.64
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-(4-hydroxy-3,5-dimethylphenyl)-2-methylphthalazin-1(2H)-one
CID 624420
2-[(4-methoxybenzylidene)amino]-1H-isoindole-1,3(2H)-dione
CID 6861406
(6E)-6-[[(1,3-dihydroxyisoindol-2-yl)amino]methylidene]cyclohex-4-ene-1,2,3-trione
CID 135676063
2-[(3,4-dihydroxybenzylidene)amino]-1H-isoindole-1,3(2H)-dione
CID 135401392
N-(5-Bromosalicylideneamino)-phthalimide
CID 135448417
4-(1,3-dioxoisoindol-2-yl)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]butanamide
CID 135540889
4-(1,3-dioxoisoindol-2-yl)-N-[(Z)-1-(2-hydroxyphenyl)ethylideneamino]butanamide
CID 135540890
4-(1,3-dioxoisoindol-2-yl)-N-[(Z)-1-(4-hydroxyphenyl)ethylideneamino]butanamide
CID 135540895
N-(3,5-Di-tert-butyl-4-hydroxybenzyl)phthalimide
CID 2747706
Succinimide, N-(o-hydroxybenzylideneimino)-2-phenyl-
CID 135770217
2-[(2-Hydroxynaphthalen-1-yl)methylideneamino]isoindole-1,3-dione
CID 736699
ethyl 3,5-bis[(E)-(1,3-dioxoisoindol-2-yl)iminomethyl]-4-hydroxybenzoate
CID 136205810

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]isoindole-1,3-dione?
The IUPAC name of 2-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]isoindole-1,3-dione (CID 135799454) is 2-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]isoindole-1,3-dione.
What is the SMILES notation for 2-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]isoindole-1,3-dione?
The canonical SMILES for 2-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]isoindole-1,3-dione is Cc1cc(/C=N/N2C(=O)c3ccccc3C2=O)cc(C)c1O.
What is the InChIKey of 2-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]isoindole-1,3-dione?
The InChIKey is GPXTTWYHNKYLSP-GIJQJNRQSA-N. The full InChI is InChI=1S/C17H14N2O3/c1-10-7-12(8-11(2)15(10)20)9-18-19-16(21)13-5-3-4-6-14(13)17(19)22/h3-9,20H,1-2H3/b18-9+.
What are the key properties of 2-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]isoindole-1,3-dione?
2-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]isoindole-1,3-dione has a molecular weight of 294.31 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]isoindole-1,3-dione is sourced from PubChem (CID 135799454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).