4-[(E)-(2-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

C17H16N2O3 — CID 135446701

IUPAC4-[(E)-(2-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(CC3)C2C(=O)N1/N=C/c1ccccc1O
InChIInChI=1S/C17H16N2O3/c20-13-4-2-1-3-12(13)9-18-19-16(21)14-10-5-6-11(8-7-10)15(14)17(19)22/h1-6,9-11,14-15,20H,7-8H2/b18-9+
InChIKeySFXLNOZIEDRHBR-GIJQJNRQSA-N
MW296.33 g/mol
LogP1.92
Rot. Bonds2

About 4-[(E)-(2-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

4-[(E)-(2-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (PubChem CID 135446701) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is 4-[(E)-(2-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[(E)-(2-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
PubChem CID135446701
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Name4-[(E)-(2-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(CC3)C2C(=O)N1/N=C/c1ccccc1O
InChIInChI=1S/C17H16N2O3/c20-13-4-2-1-3-12(13)9-18-19-16(21)14-10-5-6-11(8-7-10)15(14)17(19)22/h1-6,9-11,14-15,20H,7-8H2/b18-9+
InChIKeySFXLNOZIEDRHBR-GIJQJNRQSA-N
XLogP1.92
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

17-[(3-Hydroxybenzylidene)amino]-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 9587270
2-{[(E)-(2-methoxyphenyl)methylidene]amino}-3a,4,7,7a-tetrahydro-1H-4,7-ethanoisoindole-1,3(2H)-dione
CID 9681214
4-{[(2-Hydroxy-1-naphthyl)methylene]amino}-4-azatricyclo[5.2.2.0~2,6~]undec-8-ene-3,5-dione
CID 135433171
2-{[(E)-(4-hydroxyphenyl)methylidene]amino}-3a,4,7,7a-tetrahydro-1H-4,7-ethanoisoindole-1,3(2H)-dione
CID 135446713
2-{[(1E)-(3,4-dihydroxyphenyl)methylene]amino}-3a,4,7,7a-tetrahydro-1H-4,7-ethanoisoindole-1,3-dione
CID 135497935
Succinimide, N-(o-hydroxybenzylideneimino)-2-phenyl-
CID 135770217
2-[(E)-(2-Hydroxyphenyl)methylideneamino]isoindole-1,3-dione
CID 135421584
2-{[(E)-(2-hydroxyphenyl)methylidene]amino}-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 135592408
2-[(6-Oxo-1-cyclohexa-2,4-dienylidene)methylamino]isoindole-1,3-dione
CID 327845
4-[(2-Hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 2859036
4-[(4-Hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 2859544
17-[(3-Hydroxyphenyl)methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 2927906

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(2-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The IUPAC name of 4-[(E)-(2-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (CID 135446701) is 4-[(E)-(2-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.
What is the SMILES notation for 4-[(E)-(2-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The canonical SMILES for 4-[(E)-(2-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is O=C1C2C3C=CC(CC3)C2C(=O)N1/N=C/c1ccccc1O.
What is the InChIKey of 4-[(E)-(2-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The InChIKey is SFXLNOZIEDRHBR-GIJQJNRQSA-N. The full InChI is InChI=1S/C17H16N2O3/c20-13-4-2-1-3-12(13)9-18-19-16(21)14-10-5-6-11(8-7-10)15(14)17(19)22/h1-6,9-11,14-15,20H,7-8H2/b18-9+.
What are the key properties of 4-[(E)-(2-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
4-[(E)-(2-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione has a molecular weight of 296.33 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(2-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is sourced from PubChem (CID 135446701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).