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

C20H19N3O5 — CID 3120363

IUPAC8-ethoxy-6-nitro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCCOc1cc2c(c([N+](=O)[O-])c1)NC(c1ccc([N+](=O)[O-])cc1)C1CC=CC21
InChIInChI=1S/C20H19N3O5/c1-2-28-14-10-17-15-4-3-5-16(15)19(21-20(17)18(11-14)23(26)27)12-6-8-13(9-7-12)22(24)25/h3-4,6-11,15-16,19,21H,2,5H2,1H3
InChIKeyYQZKOUOSWQKKJB-UHFFFAOYSA-N
MW381.39 g/mol
LogP4.73
Rot. Bonds5

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

8-ethoxy-6-nitro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 3120363) has the molecular formula C20H19N3O5 and a molecular weight of 381.39 g/mol. Its IUPAC name is 8-ethoxy-6-nitro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name8-ethoxy-6-nitro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID3120363
Molecular FormulaC20H19N3O5
Molecular Weight381.39 g/mol
Exact Mass381.13
IUPAC Name8-ethoxy-6-nitro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESCCOc1cc2c(c([N+](=O)[O-])c1)NC(c1ccc([N+](=O)[O-])cc1)C1CC=CC21
InChIInChI=1S/C20H19N3O5/c1-2-28-14-10-17-15-4-3-5-16(15)19(21-20(17)18(11-14)23(26)27)12-6-8-13(9-7-12)22(24)25/h3-4,6-11,15-16,19,21H,2,5H2,1H3
InChIKeyYQZKOUOSWQKKJB-UHFFFAOYSA-N
XLogP4.73
TPSA107.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

Analyze 8-ethoxy-6-nitro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-ethoxy-6-nitro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of 8-ethoxy-6-nitro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 3120363) is 8-ethoxy-6-nitro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for 8-ethoxy-6-nitro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for 8-ethoxy-6-nitro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is CCOc1cc2c(c([N+](=O)[O-])c1)NC(c1ccc([N+](=O)[O-])cc1)C1CC=CC21.
What is the InChIKey of 8-ethoxy-6-nitro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is YQZKOUOSWQKKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5/c1-2-28-14-10-17-15-4-3-5-16(15)19(21-20(17)18(11-14)23(26)27)12-6-8-13(9-7-12)22(24)25/h3-4,6-11,15-16,19,21H,2,5H2,1H3.
What are the key properties of 8-ethoxy-6-nitro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
8-ethoxy-6-nitro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 381.39 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethoxy-6-nitro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 3120363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).