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

C17H16BrNO2 — CID 2844277

IUPAC4-(3-bromo-4-methylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESCc1ccc(N2C(=O)C3C4C=CC(CC4)C3C2=O)cc1Br
InChIInChI=1S/C17H16BrNO2/c1-9-2-7-12(8-13(9)18)19-16(20)14-10-3-4-11(6-5-10)15(14)17(19)21/h2-4,7-8,10-11,14-15H,5-6H2,1H3
InChIKeyNUCZPUSNNXDXCL-UHFFFAOYSA-N
MW346.22 g/mol
LogP3.46
Rot. Bonds1

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

4-(3-bromo-4-methylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (PubChem CID 2844277) has the molecular formula C17H16BrNO2 and a molecular weight of 346.22 g/mol. Its IUPAC name is 4-(3-bromo-4-methylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-(3-bromo-4-methylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
PubChem CID2844277
Molecular FormulaC17H16BrNO2
Molecular Weight346.22 g/mol
Exact Mass345.04
IUPAC Name4-(3-bromo-4-methylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESCc1ccc(N2C(=O)C3C4C=CC(CC4)C3C2=O)cc1Br
InChIInChI=1S/C17H16BrNO2/c1-9-2-7-12(8-13(9)18)19-16(20)14-10-3-4-11(6-5-10)15(14)17(19)21/h2-4,7-8,10-11,14-15H,5-6H2,1H3
InChIKeyNUCZPUSNNXDXCL-UHFFFAOYSA-N
XLogP3.46
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.22
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-(3-bromo-4-methylphenyl)-4-azatricyclo[5.2.2.02,6]undec-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

Related Compounds

ST4026792
CID 556822
2-(2-ethylphenyl)-3a,4,7,7a-tetrahydro-1H-4,7-ethanoisoindole-1,3(2H)-dione
CID 2872879
(2R,6S)-4-(4-bromo-3-methylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 44392243
2-(3-bromophenyl)-3a,4,7,7a-tetrahydro-1H-4,7-ethanoisoindole-1,3(2H)-dione
CID 2855106
1-(2-Bromo-4-methylphenyl)-3-[(3-methylphenyl)methyl]pyrrolidine-2,5-dione
CID 2868210
2-(3-bromo-4-methylphenyl)-5-methyl-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione
CID 3988234
2-(4-bromophenyl)-3a,4,7,7a-tetrahydro-1H-4,7-ethanoisoindole-1,3(2H)-dione
CID 2844343
2-[4-(propan-2-yl)phenyl]-3a,4,7,7a-tetrahydro-1H-4,7-ethanoisoindole-1,3(2H)-dione
CID 2872644
2-(3-methylphenyl)-3a,4,7,7a-tetrahydro-1H-4,7-ethanoisoindole-1,3(2H)-dione
CID 3105390
2-(2,5-dimethylphenyl)-3a,4,7,7a-tetrahydro-1H-4,7-ethanoisoindole-1,3(2H)-dione
CID 3120445
2-(4-ethylphenyl)-3a,4,7,7a-tetrahydro-1H-4,7-ethanoisoindole-1,3(2H)-dione
CID 3120453
2-(4-Bromo-3,5-dimethylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2930697

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-methylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The IUPAC name of 4-(3-bromo-4-methylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (CID 2844277) is 4-(3-bromo-4-methylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.
What is the SMILES notation for 4-(3-bromo-4-methylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The canonical SMILES for 4-(3-bromo-4-methylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is Cc1ccc(N2C(=O)C3C4C=CC(CC4)C3C2=O)cc1Br.
What is the InChIKey of 4-(3-bromo-4-methylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The InChIKey is NUCZPUSNNXDXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO2/c1-9-2-7-12(8-13(9)18)19-16(20)14-10-3-4-11(6-5-10)15(14)17(19)21/h2-4,7-8,10-11,14-15H,5-6H2,1H3.
What are the key properties of 4-(3-bromo-4-methylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
4-(3-bromo-4-methylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione has a molecular weight of 346.22 g/mol, XLogP of 3.46, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4-methylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is sourced from PubChem (CID 2844277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).