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

C21H20ClN3O7S — CID 5115417

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

1-chloro-8-ethoxy-6-nitro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylic acid (PubChem CID 5115417) has the molecular formula C21H20ClN3O7S and a molecular weight of 493.93 g/mol. Its IUPAC name is 1-chloro-8-ethoxy-6-nitro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-chloro-8-ethoxy-6-nitro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylic acid
• PubChem CID: 5115417
• Molecular Formula: C21H20ClN3O7S
• Molecular Weight: 493.93 g/mol
• Exact Mass: 493.07
• IUPAC Name: 1-chloro-8-ethoxy-6-nitro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylic acid
• SMILES: CCOc1cc2c(c([N+](=O)[O-])c1)NC(C(=O)O)C1CC(Sc3ccccc3[N+](=O)[O-])C(Cl)C21
• InChI: InChI=1S/C21H20ClN3O7S/c1-2-32-10-7-11-17-12(20(21(26)27)23-19(11)14(8-10)25(30)31)9-16(18(17)22)33-15-6-4-3-5-13(15)24(28)29/h3-8,12,16-18,20,23H,2,9H2,1H3,(H,26,27)
• InChIKey: ZLCVMBPYKMFEKF-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 144.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.93
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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-8-ethoxy-6-nitro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylic acid?

The IUPAC name of 1-chloro-8-ethoxy-6-nitro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylic acid (CID 5115417) is 1-chloro-8-ethoxy-6-nitro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylic acid.

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

The canonical SMILES for 1-chloro-8-ethoxy-6-nitro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylic acid is CCOc1cc2c(c([N+](=O)[O-])c1)NC(C(=O)O)C1CC(Sc3ccccc3[N+](=O)[O-])C(Cl)C21.

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

The InChIKey is ZLCVMBPYKMFEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O7S/c1-2-32-10-7-11-17-12(20(21(26)27)23-19(11)14(8-10)25(30)31)9-16(18(17)22)33-15-6-4-3-5-13(15)24(28)29/h3-8,12,16-18,20,23H,2,9H2,1H3,(H,26,27).

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

1-chloro-8-ethoxy-6-nitro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylic acid has a molecular weight of 493.93 g/mol, XLogP of 4.65, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-8-ethoxy-6-nitro-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-4-carboxylic acid is sourced from PubChem (CID 5115417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).