(4S)-6-chloro-4-(2,4-dichlorophenyl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C18H13Cl3N2O2 — CID 21230051

About (4S)-6-chloro-4-(2,4-dichlorophenyl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(4S)-6-chloro-4-(2,4-dichlorophenyl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 21230051) has the molecular formula C18H13Cl3N2O2 and a molecular weight of 395.67 g/mol. Its IUPAC name is (4S)-6-chloro-4-(2,4-dichlorophenyl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: (4S)-6-chloro-4-(2,4-dichlorophenyl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• PubChem CID: 21230051
• Molecular Formula: C18H13Cl3N2O2
• Molecular Weight: 395.67 g/mol
• Exact Mass: 394.00
• IUPAC Name: (4S)-6-chloro-4-(2,4-dichlorophenyl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• SMILES: O=[N+]([O-])c1ccc(Cl)c2c1C1C=CCC1[C@@H](c1ccc(Cl)cc1Cl)N2
• InChI: InChI=1S/C18H13Cl3N2O2/c19-9-4-5-12(14(21)8-9)17-11-3-1-2-10(11)16-15(23(24)25)7-6-13(20)18(16)22-17/h1-2,4-8,10-11,17,22H,3H2/t10?,11?,17-/m0/s1
• InChIKey: YLSUAPGTJOFOMX-IGCAFJPESA-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 (4S)-6-chloro-4-(2,4-dichlorophenyl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The IUPAC name of (4S)-6-chloro-4-(2,4-dichlorophenyl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 21230051) is (4S)-6-chloro-4-(2,4-dichlorophenyl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

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

The canonical SMILES for (4S)-6-chloro-4-(2,4-dichlorophenyl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is O=[N+]([O-])c1ccc(Cl)c2c1C1C=CCC1[C@@H](c1ccc(Cl)cc1Cl)N2.

What is the InChIKey of (4S)-6-chloro-4-(2,4-dichlorophenyl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The InChIKey is YLSUAPGTJOFOMX-IGCAFJPESA-N. The full InChI is InChI=1S/C18H13Cl3N2O2/c19-9-4-5-12(14(21)8-9)17-11-3-1-2-10(11)16-15(23(24)25)7-6-13(20)18(16)22-17/h1-2,4-8,10-11,17,22H,3H2/t10?,11?,17-/m0/s1.

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

(4S)-6-chloro-4-(2,4-dichlorophenyl)-9-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 (4S)-6-chloro-4-(2,4-dichlorophenyl)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 21230051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).