4-(2-chloro-5-nitrophenyl)-8-(2-methoxyethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C21H21ClN2O4 — CID 17240512

About 4-(2-chloro-5-nitrophenyl)-8-(2-methoxyethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

4-(2-chloro-5-nitrophenyl)-8-(2-methoxyethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 17240512) has the molecular formula C21H21ClN2O4 and a molecular weight of 400.86 g/mol. Its IUPAC name is 4-(2-chloro-5-nitrophenyl)-8-(2-methoxyethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: 4-(2-chloro-5-nitrophenyl)-8-(2-methoxyethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• PubChem CID: 17240512
• Molecular Formula: C21H21ClN2O4
• Molecular Weight: 400.86 g/mol
• Exact Mass: 400.12
• IUPAC Name: 4-(2-chloro-5-nitrophenyl)-8-(2-methoxyethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• SMILES: COCCOc1ccc2c(c1)C1C=CCC1C(c1cc([N+](=O)[O-])ccc1Cl)N2
• InChI: InChI=1S/C21H21ClN2O4/c1-27-9-10-28-14-6-8-20-17(12-14)15-3-2-4-16(15)21(23-20)18-11-13(24(25)26)5-7-19(18)22/h2-3,5-8,11-12,15-16,21,23H,4,9-10H2,1H3
• InChIKey: BKUDZDQAJLFLRS-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 73.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.86
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-5-nitrophenyl)-8-(2-methoxyethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The IUPAC name of 4-(2-chloro-5-nitrophenyl)-8-(2-methoxyethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 17240512) is 4-(2-chloro-5-nitrophenyl)-8-(2-methoxyethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

What is the SMILES notation for 4-(2-chloro-5-nitrophenyl)-8-(2-methoxyethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The canonical SMILES for 4-(2-chloro-5-nitrophenyl)-8-(2-methoxyethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is COCCOc1ccc2c(c1)C1C=CCC1C(c1cc([N+](=O)[O-])ccc1Cl)N2.

What is the InChIKey of 4-(2-chloro-5-nitrophenyl)-8-(2-methoxyethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The InChIKey is BKUDZDQAJLFLRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O4/c1-27-9-10-28-14-6-8-20-17(12-14)15-3-2-4-16(15)21(23-20)18-11-13(24(25)26)5-7-19(18)22/h2-3,5-8,11-12,15-16,21,23H,4,9-10H2,1H3.

What are the key properties of 4-(2-chloro-5-nitrophenyl)-8-(2-methoxyethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

4-(2-chloro-5-nitrophenyl)-8-(2-methoxyethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 400.86 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-chloro-5-nitrophenyl)-8-(2-methoxyethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 17240512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).