(3aR,4R,9bR)-6-chloro-4-(2-chloro-5-nitrophenyl)-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C19H13Cl2F3N2O2 — CID 126179091

About (3aR,4R,9bR)-6-chloro-4-(2-chloro-5-nitrophenyl)-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(3aR,4R,9bR)-6-chloro-4-(2-chloro-5-nitrophenyl)-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 126179091) has the molecular formula C19H13Cl2F3N2O2 and a molecular weight of 429.23 g/mol. Its IUPAC name is (3aR,4R,9bR)-6-chloro-4-(2-chloro-5-nitrophenyl)-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: (3aR,4R,9bR)-6-chloro-4-(2-chloro-5-nitrophenyl)-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• PubChem CID: 126179091
• Molecular Formula: C19H13Cl2F3N2O2
• Molecular Weight: 429.23 g/mol
• Exact Mass: 428.03
• IUPAC Name: (3aR,4R,9bR)-6-chloro-4-(2-chloro-5-nitrophenyl)-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• SMILES: O=[N+]([O-])c1ccc(Cl)c([C@@H]2Nc3c(Cl)ccc(C(F)(F)F)c3[C@@H]3C=CC[C@H]32)c1
• InChI: InChI=1S/C19H13Cl2F3N2O2/c20-14-6-4-9(26(27)28)8-12(14)17-11-3-1-2-10(11)16-13(19(22,23)24)5-7-15(21)18(16)25-17/h1-2,4-8,10-11,17,25H,3H2/t10-,11-,17-/m1/s1
• InChIKey: LOXFGLUKENNSDN-CZIZLABSSA-N
• XLogP: 6.75
• TPSA: 55.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.23
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,9bR)-6-chloro-4-(2-chloro-5-nitrophenyl)-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The IUPAC name of (3aR,4R,9bR)-6-chloro-4-(2-chloro-5-nitrophenyl)-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 126179091) is (3aR,4R,9bR)-6-chloro-4-(2-chloro-5-nitrophenyl)-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

What is the SMILES notation for (3aR,4R,9bR)-6-chloro-4-(2-chloro-5-nitrophenyl)-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The canonical SMILES for (3aR,4R,9bR)-6-chloro-4-(2-chloro-5-nitrophenyl)-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is O=[N+]([O-])c1ccc(Cl)c([C@@H]2Nc3c(Cl)ccc(C(F)(F)F)c3[C@@H]3C=CC[C@H]32)c1.

What is the InChIKey of (3aR,4R,9bR)-6-chloro-4-(2-chloro-5-nitrophenyl)-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The InChIKey is LOXFGLUKENNSDN-CZIZLABSSA-N. The full InChI is InChI=1S/C19H13Cl2F3N2O2/c20-14-6-4-9(26(27)28)8-12(14)17-11-3-1-2-10(11)16-13(19(22,23)24)5-7-15(21)18(16)25-17/h1-2,4-8,10-11,17,25H,3H2/t10-,11-,17-/m1/s1.

What are the key properties of (3aR,4R,9bR)-6-chloro-4-(2-chloro-5-nitrophenyl)-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

(3aR,4R,9bR)-6-chloro-4-(2-chloro-5-nitrophenyl)-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 429.23 g/mol, XLogP of 6.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4R,9bR)-6-chloro-4-(2-chloro-5-nitrophenyl)-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 126179091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).