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

C17H15BrN2O3 — CID 135592411

IUPAC4-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(CC3)C2C(=O)N1/N=C/c1ccc(O)c(Br)c1
InChIInChI=1S/C17H15BrN2O3/c18-12-7-9(1-6-13(12)21)8-19-20-16(22)14-10-2-3-11(5-4-10)15(14)17(20)23/h1-3,6-8,10-11,14-15,21H,4-5H2/b19-8+
InChIKeyZSHOUTZNZJEENY-UFWORHAWSA-N
MW375.22 g/mol
LogP2.69
Rot. Bonds2

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

4-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (PubChem CID 135592411) has the molecular formula C17H15BrN2O3 and a molecular weight of 375.22 g/mol. Its IUPAC name is 4-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
PubChem CID135592411
Molecular FormulaC17H15BrN2O3
Molecular Weight375.22 g/mol
Exact Mass374.03
IUPAC Name4-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(CC3)C2C(=O)N1/N=C/c1ccc(O)c(Br)c1
InChIInChI=1S/C17H15BrN2O3/c18-12-7-9(1-6-13(12)21)8-19-20-16(22)14-10-2-3-11(5-4-10)15(14)17(20)23/h1-3,6-8,10-11,14-15,21H,4-5H2/b19-8+
InChIKeyZSHOUTZNZJEENY-UFWORHAWSA-N
XLogP2.69
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.22
LogP ≤ 52.69
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-{[(E)-(2-hydroxyphenyl)methylidene]amino}-3a,4,7,7a-tetrahydro-1H-4,7-ethanoisoindole-1,3(2H)-dione
CID 135446701
2-{[(E)-(4-hydroxyphenyl)methylidene]amino}-3a,4,7,7a-tetrahydro-1H-4,7-ethanoisoindole-1,3(2H)-dione
CID 135446713
Succinimide, 2-(m-bromophenyl)-N-(o-hydroxybenzylideneamino)-
CID 135770218
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
2-{[(E)-(3-bromo-4-methoxyphenyl)methylidene]amino}hexahydro-4,6-ethenocyclopropa[f]isoindole-1,3(2H,3aH)-dione
CID 9620384
2-{[(E)-(5-bromo-2-hydroxyphenyl)methylidene]amino}-3a,4,7,7a-tetrahydro-1H-4,7-ethanoisoindole-1,3(2H)-dione
CID 135446734
2-{[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]amino}-3a,4,7,7a-tetrahydro-1H-4,7-ethanoisoindole-1,3(2H)-dione
CID 135479712
2-[(3-bromo-4-hydroxybenzylidene)amino]-1H-isoindole-1,3(2H)-dione
CID 135492159
2-{[(E)-(3-bromo-4-hydroxyphenyl)methylidene]amino}hexahydro-4,6-ethenocyclopropa[f]isoindole-1,3(2H,3aH)-dione
CID 135590078
2-{[(E)-(5-bromo-2,4-dihydroxyphenyl)methylidene]amino}-3a,4,7,7a-tetrahydro-1H-4,7-ethanoisoindole-1,3(2H)-dione
CID 135592412
2-{[(E)-(5-bromo-2,4-dihydroxyphenyl)methylidene]amino}hexahydro-4,6-ethenocyclopropa[f]isoindole-1,3(2H,3aH)-dione
CID 135643019

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The IUPAC name of 4-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (CID 135592411) is 4-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.
What is the SMILES notation for 4-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The canonical SMILES for 4-[(E)-(3-bromo-4-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/c1ccc(O)c(Br)c1.
What is the InChIKey of 4-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The InChIKey is ZSHOUTZNZJEENY-UFWORHAWSA-N. The full InChI is InChI=1S/C17H15BrN2O3/c18-12-7-9(1-6-13(12)21)8-19-20-16(22)14-10-2-3-11(5-4-10)15(14)17(20)23/h1-3,6-8,10-11,14-15,21H,4-5H2/b19-8+.
What are the key properties of 4-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
4-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione has a molecular weight of 375.22 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is sourced from PubChem (CID 135592411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).