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

C19H15N3O6 — CID 3125023

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

9-nitro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid (PubChem CID 3125023) has the molecular formula C19H15N3O6 and a molecular weight of 381.34 g/mol. Its IUPAC name is 9-nitro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid.

Molecular Properties

• Compound Name: 9-nitro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
• PubChem CID: 3125023
• Molecular Formula: C19H15N3O6
• Molecular Weight: 381.34 g/mol
• Exact Mass: 381.10
• IUPAC Name: 9-nitro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
• SMILES: O=C(O)c1ccc([N+](=O)[O-])c2c1NC(c1ccc([N+](=O)[O-])cc1)C1CC=CC21
• InChI: InChI=1S/C19H15N3O6/c23-19(24)14-8-9-15(22(27)28)16-12-2-1-3-13(12)17(20-18(14)16)10-4-6-11(7-5-10)21(25)26/h1-2,4-9,12-13,17,20H,3H2,(H,23,24)
• InChIKey: PJWMSJZDTARCKR-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 135.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.34
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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 9-nitro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid?

The IUPAC name of 9-nitro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid (CID 3125023) is 9-nitro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid.

What is the SMILES notation for 9-nitro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid?

The canonical SMILES for 9-nitro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid is O=C(O)c1ccc([N+](=O)[O-])c2c1NC(c1ccc([N+](=O)[O-])cc1)C1CC=CC21.

What is the InChIKey of 9-nitro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid?

The InChIKey is PJWMSJZDTARCKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O6/c23-19(24)14-8-9-15(22(27)28)16-12-2-1-3-13(12)17(20-18(14)16)10-4-6-11(7-5-10)21(25)26/h1-2,4-9,12-13,17,20H,3H2,(H,23,24).

What are the key properties of 9-nitro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid?

9-nitro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid has a molecular weight of 381.34 g/mol, XLogP of 4.03, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-nitro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid is sourced from PubChem (CID 3125023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).