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

C15H11Cl3N2O2 — CID 3118515

IUPAC4-(2,4,6-trichloroanilino)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(C3)C2C(=O)N1Nc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C15H11Cl3N2O2/c16-8-4-9(17)13(10(18)5-8)19-20-14(21)11-6-1-2-7(3-6)12(11)15(20)22/h1-2,4-7,11-12,19H,3H2
InChIKeyVJMRSAOJZSLDHY-UHFFFAOYSA-N
MW357.62 g/mol
LogP3.78
Rot. Bonds2

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

4-(2,4,6-trichloroanilino)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 3118515) has the molecular formula C15H11Cl3N2O2 and a molecular weight of 357.62 g/mol. Its IUPAC name is 4-(2,4,6-trichloroanilino)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-(2,4,6-trichloroanilino)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID3118515
Molecular FormulaC15H11Cl3N2O2
Molecular Weight357.62 g/mol
Exact Mass355.99
IUPAC Name4-(2,4,6-trichloroanilino)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(C3)C2C(=O)N1Nc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C15H11Cl3N2O2/c16-8-4-9(17)13(10(18)5-8)19-20-14(21)11-6-1-2-7(3-6)12(11)15(20)22/h1-2,4-7,11-12,19H,3H2
InChIKeyVJMRSAOJZSLDHY-UHFFFAOYSA-N
XLogP3.78
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.62
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4,6-trichloroanilino)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-(2,4,6-trichloroanilino)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 3118515) is 4-(2,4,6-trichloroanilino)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-(2,4,6-trichloroanilino)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-(2,4,6-trichloroanilino)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1C2C3C=CC(C3)C2C(=O)N1Nc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of 4-(2,4,6-trichloroanilino)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is VJMRSAOJZSLDHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl3N2O2/c16-8-4-9(17)13(10(18)5-8)19-20-14(21)11-6-1-2-7(3-6)12(11)15(20)22/h1-2,4-7,11-12,19H,3H2.
What are the key properties of 4-(2,4,6-trichloroanilino)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-(2,4,6-trichloroanilino)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 357.62 g/mol, XLogP of 3.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4,6-trichloroanilino)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 3118515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).