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

C17H16BrNO2 — CID 15997873

IUPAC4-(4-bromo-2,6-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCc1cc(Br)cc(C)c1N1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C17H16BrNO2/c1-8-5-12(18)6-9(2)15(8)19-16(20)13-10-3-4-11(7-10)14(13)17(19)21/h3-6,10-11,13-14H,7H2,1-2H3
InChIKeyYIWRQASMLPNDHQ-UHFFFAOYSA-N
MW346.22 g/mol
LogP3.38
Rot. Bonds1

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

4-(4-bromo-2,6-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 15997873) has the molecular formula C17H16BrNO2 and a molecular weight of 346.22 g/mol. Its IUPAC name is 4-(4-bromo-2,6-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-(4-bromo-2,6-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID15997873
Molecular FormulaC17H16BrNO2
Molecular Weight346.22 g/mol
Exact Mass345.04
IUPAC Name4-(4-bromo-2,6-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCc1cc(Br)cc(C)c1N1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C17H16BrNO2/c1-8-5-12(18)6-9(2)15(8)19-16(20)13-10-3-4-11(7-10)14(13)17(19)21/h3-6,10-11,13-14H,7H2,1-2H3
InChIKeyYIWRQASMLPNDHQ-UHFFFAOYSA-N
XLogP3.38
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 ≤ 53.38
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

(1R,2R,6R,7R,8S,10R)-4-(4-bromo-2,6-dimethylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 100808275
(1R,2R,6S,7R)-4-(4-bromo-3-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23376421
2-(4-bromo-2,6-dimethylphenyl)-5-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114512716
(1S,2S,6R,7R)-4-(3,5-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 812183
4-(3,4-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3242877
4-(3-bromophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3857832
4-[4-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-methylphenyl]-2-methylphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3108981
(1R,2R,6R,7R)-4-(4-bromo-2-chlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126295962
(1R,2S,6S,7R)-4-(5-bromo-2-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124538111
(1R,2R,6R,7R)-4-(3-chloro-4-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124719336
(1R,2S,6S,7S)-4-(3-chloro-4-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6541589
(1R,2R,6S,7R)-4-(5-chloro-2-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98070334

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2,6-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-(4-bromo-2,6-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 15997873) is 4-(4-bromo-2,6-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-(4-bromo-2,6-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-(4-bromo-2,6-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is Cc1cc(Br)cc(C)c1N1C(=O)C2C3C=CC(C3)C2C1=O.
What is the InChIKey of 4-(4-bromo-2,6-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is YIWRQASMLPNDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO2/c1-8-5-12(18)6-9(2)15(8)19-16(20)13-10-3-4-11(7-10)14(13)17(19)21/h3-6,10-11,13-14H,7H2,1-2H3.
What are the key properties of 4-(4-bromo-2,6-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-(4-bromo-2,6-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 346.22 g/mol, XLogP of 3.38, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2,6-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 15997873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).