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

C16H14BrNO2 — CID 2855106

IUPAC4-(3-bromophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(CC3)C2C(=O)N1c1cccc(Br)c1
InChIInChI=1S/C16H14BrNO2/c17-11-2-1-3-12(8-11)18-15(19)13-9-4-5-10(7-6-9)14(13)16(18)20/h1-5,8-10,13-14H,6-7H2
InChIKeyUNANWAJNTACVAV-UHFFFAOYSA-N
MW332.20 g/mol
LogP3.15
Rot. Bonds1

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

4-(3-bromophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (PubChem CID 2855106) has the molecular formula C16H14BrNO2 and a molecular weight of 332.20 g/mol. Its IUPAC name is 4-(3-bromophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-(3-bromophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
PubChem CID2855106
Molecular FormulaC16H14BrNO2
Molecular Weight332.20 g/mol
Exact Mass331.02
IUPAC Name4-(3-bromophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(CC3)C2C(=O)N1c1cccc(Br)c1
InChIInChI=1S/C16H14BrNO2/c17-11-2-1-3-12(8-11)18-15(19)13-9-4-5-10(7-6-9)14(13)16(18)20/h1-5,8-10,13-14H,6-7H2
InChIKeyUNANWAJNTACVAV-UHFFFAOYSA-N
XLogP3.15
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.20
LogP ≤ 53.15
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'}

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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
(2R,6S)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 44392288
2-(3-bromo-4-methylphenyl)-3a,4,7,7a-tetrahydro-1H-4,7-ethanoisoindole-1,3(2H)-dione
CID 2844277
2-(4-fluorophenyl)-3a,4,7,7a-tetrahydro-1H-4,7-ethanoisoindole-1,3(2H)-dione
CID 2860972
2-[3-(trifluoromethyl)phenyl]-3a,4,7,7a-tetrahydro-1H-4,7-ethanoisoindole-1,3(2H)-dione
CID 2873023
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-(2-fluorophenyl)-3a,4,7,7a-tetrahydro-1H-4,7-ethanoisoindole-1,3-dione
CID 2872537
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

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The IUPAC name of 4-(3-bromophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (CID 2855106) is 4-(3-bromophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.
What is the SMILES notation for 4-(3-bromophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The canonical SMILES for 4-(3-bromophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is O=C1C2C3C=CC(CC3)C2C(=O)N1c1cccc(Br)c1.
What is the InChIKey of 4-(3-bromophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The InChIKey is UNANWAJNTACVAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO2/c17-11-2-1-3-12(8-11)18-15(19)13-9-4-5-10(7-6-9)14(13)16(18)20/h1-5,8-10,13-14H,6-7H2.
What are the key properties of 4-(3-bromophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
4-(3-bromophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione has a molecular weight of 332.20 g/mol, XLogP of 3.15, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is sourced from PubChem (CID 2855106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).