4-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C16H13BrN2O3 — CID 135411378

IUPAC4-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(C3)C2C(=O)N1/N=C/c1cc(Br)ccc1O
InChIInChI=1S/C16H13BrN2O3/c17-11-3-4-12(20)10(6-11)7-18-19-15(21)13-8-1-2-9(5-8)14(13)16(19)22/h1-4,6-9,13-14,20H,5H2/b18-7+
InChIKeyRBZDTQLAQDWVSS-CNHKJKLMSA-N
MW361.20 g/mol
LogP2.30
Rot. Bonds2

About 4-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 135411378) has the molecular formula C16H13BrN2O3 and a molecular weight of 361.20 g/mol. Its IUPAC name is 4-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID135411378
Molecular FormulaC16H13BrN2O3
Molecular Weight361.20 g/mol
Exact Mass360.01
IUPAC Name4-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(C3)C2C(=O)N1/N=C/c1cc(Br)ccc1O
InChIInChI=1S/C16H13BrN2O3/c17-11-3-4-12(20)10(6-11)7-18-19-15(21)13-8-1-2-9(5-8)14(13)16(19)22/h1-4,6-9,13-14,20H,5H2/b18-7+
InChIKeyRBZDTQLAQDWVSS-CNHKJKLMSA-N
XLogP2.30
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.20
LogP ≤ 52.30
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

Succinimide, 2-(m-bromophenyl)-N-(o-hydroxybenzylideneamino)-
CID 135770218
2-{[(E)-(2-hydroxyphenyl)methylidene]amino}-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 135592408
2-{[(E)-(3-hydroxyphenyl)methylidene]amino}-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 9587334
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)-(2-hydroxyphenyl)methylidene]amino}-3a,4,7,7a-tetrahydro-1H-spiro[2-aza-4,7-methanoisoindole-8,1'-cyclopropane]-1,3(2H)-dione
CID 135470786
2-{[(E)-(5-bromo-2,4-dihydroxyphenyl)methylidene]amino}-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 135493048
4-[(4-Hydroxybenzylidene)amino]-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5-dione
CID 135788610
4-[(Z)-(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 136250865
4-[(Z)-(2-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 137248558
4-[(2-Hydroxyphenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 2855081
4-[(5-Bromo-2-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 2861178
4-[(5-Bromo-2-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 2865193

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 135411378) is 4-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1C2C3C=CC(C3)C2C(=O)N1/N=C/c1cc(Br)ccc1O.
What is the InChIKey of 4-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is RBZDTQLAQDWVSS-CNHKJKLMSA-N. The full InChI is InChI=1S/C16H13BrN2O3/c17-11-3-4-12(20)10(6-11)7-18-19-15(21)13-8-1-2-9(5-8)14(13)16(19)22/h1-4,6-9,13-14,20H,5H2/b18-7+.
What are the key properties of 4-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 361.20 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 135411378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).