4-(3,4,5-trichlorophenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione

C16H12Cl3NO3 — CID 68543423

IUPAC4-(3,4,5-trichlorophenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
SMILESO=C1CC2CCC1C1C(=O)N(c3cc(Cl)c(Cl)c(Cl)c3)C(=O)C21
InChIInChI=1S/C16H12Cl3NO3/c17-9-4-7(5-10(18)14(9)19)20-15(22)12-6-1-2-8(11(21)3-6)13(12)16(20)23/h4-6,8,12-13H,1-3H2
InChIKeyCNAAMTLYZXVCJR-UHFFFAOYSA-N
MW372.64 g/mol
LogP3.75
Rot. Bonds1

About 4-(3,4,5-trichlorophenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione

4-(3,4,5-trichlorophenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione (PubChem CID 68543423) has the molecular formula C16H12Cl3NO3 and a molecular weight of 372.64 g/mol. Its IUPAC name is 4-(3,4,5-trichlorophenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione.

Molecular Properties

Compound Name4-(3,4,5-trichlorophenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
PubChem CID68543423
Molecular FormulaC16H12Cl3NO3
Molecular Weight372.64 g/mol
Exact Mass370.99
IUPAC Name4-(3,4,5-trichlorophenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
SMILESO=C1CC2CCC1C1C(=O)N(c3cc(Cl)c(Cl)c(Cl)c3)C(=O)C21
InChIInChI=1S/C16H12Cl3NO3/c17-9-4-7(5-10(18)14(9)19)20-15(22)12-6-1-2-8(11(21)3-6)13(12)16(20)23/h4-6,8,12-13H,1-3H2
InChIKeyCNAAMTLYZXVCJR-UHFFFAOYSA-N
XLogP3.75
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.64
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(1S,2R,6S,7S)-4-(3,5-difluorophenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
CID 68546463
4-(3-chlorophenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
CID 68542054
(1R,2S,6R,7R)-4-[3,5-bis(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
CID 87912689
4-(3,4-difluorophenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
CID 68547365
(2S,6R)-4-(3-fluoro-4-methylphenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
CID 59164790
4-(3-fluoro-4-methylphenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
CID 68542436
(1S,2R,6S,7S)-4-(3-fluoro-4-methylphenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
CID 68542434
4-(3,5-dichlorophenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8,10-tetrone
CID 3551564
4-(3-ethylphenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
CID 68545109
(1S,2S,6R,7R)-4-(3,4-dichlorophenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8,10-tetrone
CID 21481119
(1S,2R,6S,7S)-4-[4-bromo-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
CID 68542614
(1S,6S,7S)-4-(2-methyl-1-benzofuran-5-yl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
CID 69106255

Frequently Asked Questions

What is the IUPAC name of 4-(3,4,5-trichlorophenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione?
The IUPAC name of 4-(3,4,5-trichlorophenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione (CID 68543423) is 4-(3,4,5-trichlorophenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione.
What is the SMILES notation for 4-(3,4,5-trichlorophenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione?
The canonical SMILES for 4-(3,4,5-trichlorophenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione is O=C1CC2CCC1C1C(=O)N(c3cc(Cl)c(Cl)c(Cl)c3)C(=O)C21.
What is the InChIKey of 4-(3,4,5-trichlorophenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione?
The InChIKey is CNAAMTLYZXVCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl3NO3/c17-9-4-7(5-10(18)14(9)19)20-15(22)12-6-1-2-8(11(21)3-6)13(12)16(20)23/h4-6,8,12-13H,1-3H2.
What are the key properties of 4-(3,4,5-trichlorophenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione?
4-(3,4,5-trichlorophenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione has a molecular weight of 372.64 g/mol, XLogP of 3.75, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4,5-trichlorophenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione is sourced from PubChem (CID 68543423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).