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

C16H12Br2N2O3 — CID 3433088

IUPAC4-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(C3)C2C(=O)N1N=Cc1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C16H12Br2N2O3/c17-10-3-7(4-11(18)14(10)21)6-19-20-15(22)12-8-1-2-9(5-8)13(12)16(20)23/h1-4,6,8-9,12-13,21H,5H2
InChIKeyWRJYOOWISZVTJC-UHFFFAOYSA-N
MW440.09 g/mol
LogP3.06
Rot. Bonds2

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

4-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 3433088) has the molecular formula C16H12Br2N2O3 and a molecular weight of 440.09 g/mol. Its IUPAC name is 4-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID3433088
Molecular FormulaC16H12Br2N2O3
Molecular Weight440.09 g/mol
Exact Mass437.92
IUPAC Name4-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(C3)C2C(=O)N1N=Cc1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C16H12Br2N2O3/c17-10-3-7(4-11(18)14(10)21)6-19-20-15(22)12-8-1-2-9(5-8)13(12)16(20)23/h1-4,6,8-9,12-13,21H,5H2
InChIKeyWRJYOOWISZVTJC-UHFFFAOYSA-N
XLogP3.06
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.09
LogP ≤ 53.06
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'}

Analyze 4-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 3433088) is 4-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1C2C3C=CC(C3)C2C(=O)N1N=Cc1cc(Br)c(O)c(Br)c1.
What is the InChIKey of 4-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is WRJYOOWISZVTJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Br2N2O3/c17-10-3-7(4-11(18)14(10)21)6-19-20-15(22)12-8-1-2-9(5-8)13(12)16(20)23/h1-4,6,8-9,12-13,21H,5H2.
What are the key properties of 4-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 440.09 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 3433088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).