4-(2-bromophenyl)-8-ethoxy-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C20H19BrN2O3 — CID 2871986

About 4-(2-bromophenyl)-8-ethoxy-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

4-(2-bromophenyl)-8-ethoxy-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 2871986) has the molecular formula C20H19BrN2O3 and a molecular weight of 415.29 g/mol. Its IUPAC name is 4-(2-bromophenyl)-8-ethoxy-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: 4-(2-bromophenyl)-8-ethoxy-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• PubChem CID: 2871986
• Molecular Formula: C20H19BrN2O3
• Molecular Weight: 415.29 g/mol
• Exact Mass: 414.06
• IUPAC Name: 4-(2-bromophenyl)-8-ethoxy-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• SMILES: CCOc1cc2c(c([N+](=O)[O-])c1)NC(c1ccccc1Br)C1CC=CC21
• InChI: InChI=1S/C20H19BrN2O3/c1-2-26-12-10-16-13-7-5-8-14(13)19(15-6-3-4-9-17(15)21)22-20(16)18(11-12)23(24)25/h3-7,9-11,13-14,19,22H,2,8H2,1H3
• InChIKey: VUQBUKWYEPSWLI-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 64.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.29
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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': 'isolated_alkene', '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 4-(2-bromophenyl)-8-ethoxy-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The IUPAC name of 4-(2-bromophenyl)-8-ethoxy-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 2871986) is 4-(2-bromophenyl)-8-ethoxy-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

What is the SMILES notation for 4-(2-bromophenyl)-8-ethoxy-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The canonical SMILES for 4-(2-bromophenyl)-8-ethoxy-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is CCOc1cc2c(c([N+](=O)[O-])c1)NC(c1ccccc1Br)C1CC=CC21.

What is the InChIKey of 4-(2-bromophenyl)-8-ethoxy-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The InChIKey is VUQBUKWYEPSWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O3/c1-2-26-12-10-16-13-7-5-8-14(13)19(15-6-3-4-9-17(15)21)22-20(16)18(11-12)23(24)25/h3-7,9-11,13-14,19,22H,2,8H2,1H3.

What are the key properties of 4-(2-bromophenyl)-8-ethoxy-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

4-(2-bromophenyl)-8-ethoxy-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 415.29 g/mol, XLogP of 5.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-bromophenyl)-8-ethoxy-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 2871986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).