1,8-dichloro-4-(3-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline

C24H19Cl2N3O4S — CID 3115073

About 1,8-dichloro-4-(3-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline

1,8-dichloro-4-(3-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline (PubChem CID 3115073) has the molecular formula C24H19Cl2N3O4S and a molecular weight of 516.41 g/mol. Its IUPAC name is 1,8-dichloro-4-(3-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: 1,8-dichloro-4-(3-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline
• PubChem CID: 3115073
• Molecular Formula: C24H19Cl2N3O4S
• Molecular Weight: 516.41 g/mol
• Exact Mass: 515.05
• IUPAC Name: 1,8-dichloro-4-(3-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline
• SMILES: O=[N+]([O-])c1cccc(C2Nc3ccc(Cl)cc3C3C(Cl)C(Sc4ccccc4[N+](=O)[O-])CC23)c1
• InChI: InChI=1S/C24H19Cl2N3O4S/c25-14-8-9-18-16(11-14)22-17(24(27-18)13-4-3-5-15(10-13)28(30)31)12-21(23(22)26)34-20-7-2-1-6-19(20)29(32)33/h1-11,17,21-24,27H,12H2
• InChIKey: LFCGRZVNJLBFCQ-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 98.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.41
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 1,8-dichloro-4-(3-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline?

The IUPAC name of 1,8-dichloro-4-(3-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline (CID 3115073) is 1,8-dichloro-4-(3-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline.

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

The canonical SMILES for 1,8-dichloro-4-(3-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline is O=[N+]([O-])c1cccc(C2Nc3ccc(Cl)cc3C3C(Cl)C(Sc4ccccc4[N+](=O)[O-])CC23)c1.

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

The InChIKey is LFCGRZVNJLBFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2N3O4S/c25-14-8-9-18-16(11-14)22-17(24(27-18)13-4-3-5-15(10-13)28(30)31)12-21(23(22)26)34-20-7-2-1-6-19(20)29(32)33/h1-11,17,21-24,27H,12H2.

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

1,8-dichloro-4-(3-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline has a molecular weight of 516.41 g/mol, XLogP of 7.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,8-dichloro-4-(3-nitrophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline is sourced from PubChem (CID 3115073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).