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

C24H19BrCl2N2O2S — CID 98342886

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

(1R,2R,3aS,4R,9bS)-4-(3-bromophenyl)-1,8-dichloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline (PubChem CID 98342886) has the molecular formula C24H19BrCl2N2O2S and a molecular weight of 550.31 g/mol. Its IUPAC name is (1R,2R,3aS,4R,9bS)-4-(3-bromophenyl)-1,8-dichloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: (1R,2R,3aS,4R,9bS)-4-(3-bromophenyl)-1,8-dichloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline
• PubChem CID: 98342886
• Molecular Formula: C24H19BrCl2N2O2S
• Molecular Weight: 550.31 g/mol
• Exact Mass: 547.97
• IUPAC Name: (1R,2R,3aS,4R,9bS)-4-(3-bromophenyl)-1,8-dichloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline
• SMILES: O=[N+]([O-])c1ccccc1S[C@@H]1C[C@H]2[C@@H](c3cc(Cl)ccc3N[C@H]2c2cccc(Br)c2)[C@H]1Cl
• InChI: InChI=1S/C24H19BrCl2N2O2S/c25-14-5-3-4-13(10-14)24-17-12-21(32-20-7-2-1-6-19(20)29(30)31)23(27)22(17)16-11-15(26)8-9-18(16)28-24/h1-11,17,21-24,28H,12H2/t17-,21+,22+,23-,24-/m0/s1
• InChIKey: KUAAYTYBXYXPSK-BQEPTVRSSA-N
• XLogP: 8.05
• TPSA: 55.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.31
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of (1R,2R,3aS,4R,9bS)-4-(3-bromophenyl)-1,8-dichloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline (CID 98342886) is (1R,2R,3aS,4R,9bS)-4-(3-bromophenyl)-1,8-dichloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline.

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

The canonical SMILES for (1R,2R,3aS,4R,9bS)-4-(3-bromophenyl)-1,8-dichloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline is O=[N+]([O-])c1ccccc1S[C@@H]1C[C@H]2[C@@H](c3cc(Cl)ccc3N[C@H]2c2cccc(Br)c2)[C@H]1Cl.

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

The InChIKey is KUAAYTYBXYXPSK-BQEPTVRSSA-N. The full InChI is InChI=1S/C24H19BrCl2N2O2S/c25-14-5-3-4-13(10-14)24-17-12-21(32-20-7-2-1-6-19(20)29(30)31)23(27)22(17)16-11-15(26)8-9-18(16)28-24/h1-11,17,21-24,28H,12H2/t17-,21+,22+,23-,24-/m0/s1.

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

(1R,2R,3aS,4R,9bS)-4-(3-bromophenyl)-1,8-dichloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline has a molecular weight of 550.31 g/mol, XLogP of 8.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,3aS,4R,9bS)-4-(3-bromophenyl)-1,8-dichloro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline is sourced from PubChem (CID 98342886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).