(3aS,4R,9bR)-6,8,9-trichloro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C18H13Cl3N2O2 — CID 17387368

About (3aS,4R,9bR)-6,8,9-trichloro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(3aS,4R,9bR)-6,8,9-trichloro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 17387368) has the molecular formula C18H13Cl3N2O2 and a molecular weight of 395.67 g/mol. Its IUPAC name is (3aS,4R,9bR)-6,8,9-trichloro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: (3aS,4R,9bR)-6,8,9-trichloro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• PubChem CID: 17387368
• Molecular Formula: C18H13Cl3N2O2
• Molecular Weight: 395.67 g/mol
• Exact Mass: 394.00
• IUPAC Name: (3aS,4R,9bR)-6,8,9-trichloro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• SMILES: O=[N+]([O-])c1ccc([C@@H]2Nc3c(Cl)cc(Cl)c(Cl)c3[C@@H]3C=CC[C@@H]32)cc1
• InChI: InChI=1S/C18H13Cl3N2O2/c19-13-8-14(20)18-15(16(13)21)11-2-1-3-12(11)17(22-18)9-4-6-10(7-5-9)23(24)25/h1-2,4-8,11-12,17,22H,3H2/t11-,12+,17+/m1/s1
• InChIKey: KICUXGFMZIKVEK-PEBVRCNWSA-N
• XLogP: 6.38
• TPSA: 55.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	395.67
LogP ≤ 5	6.38
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': 'halogenated_ring_1', '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 (3aS,4R,9bR)-6,8,9-trichloro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The IUPAC name of (3aS,4R,9bR)-6,8,9-trichloro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 17387368) is (3aS,4R,9bR)-6,8,9-trichloro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

What is the SMILES notation for (3aS,4R,9bR)-6,8,9-trichloro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The canonical SMILES for (3aS,4R,9bR)-6,8,9-trichloro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is O=[N+]([O-])c1ccc([C@@H]2Nc3c(Cl)cc(Cl)c(Cl)c3[C@@H]3C=CC[C@@H]32)cc1.

What is the InChIKey of (3aS,4R,9bR)-6,8,9-trichloro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The InChIKey is KICUXGFMZIKVEK-PEBVRCNWSA-N. The full InChI is InChI=1S/C18H13Cl3N2O2/c19-13-8-14(20)18-15(16(13)21)11-2-1-3-12(11)17(22-18)9-4-6-10(7-5-9)23(24)25/h1-2,4-8,11-12,17,22H,3H2/t11-,12+,17+/m1/s1.

What are the key properties of (3aS,4R,9bR)-6,8,9-trichloro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

(3aS,4R,9bR)-6,8,9-trichloro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 395.67 g/mol, XLogP of 6.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,4R,9bR)-6,8,9-trichloro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 17387368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).