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

C19H14ClF3N2O2 — CID 126173828

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

(3aR,4R,9bR)-6-chloro-9-nitro-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 126173828) has the molecular formula C19H14ClF3N2O2 and a molecular weight of 394.78 g/mol. Its IUPAC name is (3aR,4R,9bR)-6-chloro-9-nitro-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: (3aR,4R,9bR)-6-chloro-9-nitro-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• PubChem CID: 126173828
• Molecular Formula: C19H14ClF3N2O2
• Molecular Weight: 394.78 g/mol
• Exact Mass: 394.07
• IUPAC Name: (3aR,4R,9bR)-6-chloro-9-nitro-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• SMILES: O=[N+]([O-])c1ccc(Cl)c2c1[C@@H]1C=CC[C@H]1[C@H](c1ccccc1C(F)(F)F)N2
• InChI: InChI=1S/C19H14ClF3N2O2/c20-14-8-9-15(25(26)27)16-10-5-3-6-11(10)17(24-18(14)16)12-4-1-2-7-13(12)19(21,22)23/h1-5,7-11,17,24H,6H2/t10-,11-,17-/m1/s1
• InChIKey: IPVUQYZAZSLHDF-CZIZLABSSA-N
• XLogP: 6.09
• TPSA: 55.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	394.78
LogP ≤ 5	6.09
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-9-nitro-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The IUPAC name of (3aR,4R,9bR)-6-chloro-9-nitro-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 126173828) is (3aR,4R,9bR)-6-chloro-9-nitro-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

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

The canonical SMILES for (3aR,4R,9bR)-6-chloro-9-nitro-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is O=[N+]([O-])c1ccc(Cl)c2c1[C@@H]1C=CC[C@H]1[C@H](c1ccccc1C(F)(F)F)N2.

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

The InChIKey is IPVUQYZAZSLHDF-CZIZLABSSA-N. The full InChI is InChI=1S/C19H14ClF3N2O2/c20-14-8-9-15(25(26)27)16-10-5-3-6-11(10)17(24-18(14)16)12-4-1-2-7-13(12)19(21,22)23/h1-5,7-11,17,24H,6H2/t10-,11-,17-/m1/s1.

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

(3aR,4R,9bR)-6-chloro-9-nitro-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 394.78 g/mol, XLogP of 6.09, 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-9-nitro-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 126173828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).