1-chloro-4-(2,3-dichlorophenyl)-6-methoxy-8-nitro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline

C25H20Cl3N3O5S — CID 3120376

About 1-chloro-4-(2,3-dichlorophenyl)-6-methoxy-8-nitro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline

1-chloro-4-(2,3-dichlorophenyl)-6-methoxy-8-nitro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline (PubChem CID 3120376) has the molecular formula C25H20Cl3N3O5S and a molecular weight of 580.88 g/mol. Its IUPAC name is 1-chloro-4-(2,3-dichlorophenyl)-6-methoxy-8-nitro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: 1-chloro-4-(2,3-dichlorophenyl)-6-methoxy-8-nitro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline
• PubChem CID: 3120376
• Molecular Formula: C25H20Cl3N3O5S
• Molecular Weight: 580.88 g/mol
• Exact Mass: 579.02
• IUPAC Name: 1-chloro-4-(2,3-dichlorophenyl)-6-methoxy-8-nitro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline
• SMILES: COc1cc([N+](=O)[O-])cc2c1NC(c1cccc(Cl)c1Cl)C1CC(Sc3ccccc3[N+](=O)[O-])C(Cl)C21
• InChI: InChI=1S/C25H20Cl3N3O5S/c1-36-18-10-12(30(32)33)9-14-21-15(24(29-25(14)18)13-5-4-6-16(26)22(13)27)11-20(23(21)28)37-19-8-3-2-7-17(19)31(34)35/h2-10,15,20-21,23-24,29H,11H2,1H3
• InChIKey: WSVGRSLQYIDBPC-UHFFFAOYSA-N
• XLogP: 7.86
• TPSA: 107.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.88
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', '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 1-chloro-4-(2,3-dichlorophenyl)-6-methoxy-8-nitro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline?

The IUPAC name of 1-chloro-4-(2,3-dichlorophenyl)-6-methoxy-8-nitro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline (CID 3120376) is 1-chloro-4-(2,3-dichlorophenyl)-6-methoxy-8-nitro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline.

What is the SMILES notation for 1-chloro-4-(2,3-dichlorophenyl)-6-methoxy-8-nitro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline?

The canonical SMILES for 1-chloro-4-(2,3-dichlorophenyl)-6-methoxy-8-nitro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline is COc1cc([N+](=O)[O-])cc2c1NC(c1cccc(Cl)c1Cl)C1CC(Sc3ccccc3[N+](=O)[O-])C(Cl)C21.

What is the InChIKey of 1-chloro-4-(2,3-dichlorophenyl)-6-methoxy-8-nitro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline?

The InChIKey is WSVGRSLQYIDBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl3N3O5S/c1-36-18-10-12(30(32)33)9-14-21-15(24(29-25(14)18)13-5-4-6-16(26)22(13)27)11-20(23(21)28)37-19-8-3-2-7-17(19)31(34)35/h2-10,15,20-21,23-24,29H,11H2,1H3.

What are the key properties of 1-chloro-4-(2,3-dichlorophenyl)-6-methoxy-8-nitro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline?

1-chloro-4-(2,3-dichlorophenyl)-6-methoxy-8-nitro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline has a molecular weight of 580.88 g/mol, XLogP of 7.86, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-4-(2,3-dichlorophenyl)-6-methoxy-8-nitro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline is sourced from PubChem (CID 3120376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).