(3aR,4S,9bR)-6-chloro-4-(3,4-dichlorophenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C18H13Cl3N2O2 — CID 126159652

About (3aR,4S,9bR)-6-chloro-4-(3,4-dichlorophenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(3aR,4S,9bR)-6-chloro-4-(3,4-dichlorophenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 126159652) has the molecular formula C18H13Cl3N2O2 and a molecular weight of 395.67 g/mol. Its IUPAC name is (3aR,4S,9bR)-6-chloro-4-(3,4-dichlorophenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: (3aR,4S,9bR)-6-chloro-4-(3,4-dichlorophenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• PubChem CID: 126159652
• Molecular Formula: C18H13Cl3N2O2
• Molecular Weight: 395.67 g/mol
• Exact Mass: 394.00
• IUPAC Name: (3aR,4S,9bR)-6-chloro-4-(3,4-dichlorophenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• SMILES: O=[N+]([O-])c1cc(Cl)c2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccc(Cl)c(Cl)c1)N2
• InChI: InChI=1S/C18H13Cl3N2O2/c19-14-5-4-9(6-15(14)20)17-12-3-1-2-11(12)13-7-10(23(24)25)8-16(21)18(13)22-17/h1-2,4-8,11-12,17,22H,3H2/t11-,12-,17-/m1/s1
• InChIKey: HUYMKMOJPNBVEY-PSTGCABASA-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': '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,4S,9bR)-6-chloro-4-(3,4-dichlorophenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The IUPAC name of (3aR,4S,9bR)-6-chloro-4-(3,4-dichlorophenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 126159652) is (3aR,4S,9bR)-6-chloro-4-(3,4-dichlorophenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

What is the SMILES notation for (3aR,4S,9bR)-6-chloro-4-(3,4-dichlorophenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The canonical SMILES for (3aR,4S,9bR)-6-chloro-4-(3,4-dichlorophenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is O=[N+]([O-])c1cc(Cl)c2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccc(Cl)c(Cl)c1)N2.

What is the InChIKey of (3aR,4S,9bR)-6-chloro-4-(3,4-dichlorophenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

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

What are the key properties of (3aR,4S,9bR)-6-chloro-4-(3,4-dichlorophenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

(3aR,4S,9bR)-6-chloro-4-(3,4-dichlorophenyl)-8-nitro-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 (3aR,4S,9bR)-6-chloro-4-(3,4-dichlorophenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 126159652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).