7,9-dimethyl-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C20H20N2O2 — CID 17241540

About 7,9-dimethyl-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

7,9-dimethyl-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 17241540) has the molecular formula C20H20N2O2 and a molecular weight of 320.39 g/mol. Its IUPAC name is 7,9-dimethyl-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: 7,9-dimethyl-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• PubChem CID: 17241540
• Molecular Formula: C20H20N2O2
• Molecular Weight: 320.39 g/mol
• Exact Mass: 320.15
• IUPAC Name: 7,9-dimethyl-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• SMILES: Cc1cc(C)c2c(c1)NC(c1ccccc1[N+](=O)[O-])C1CC=CC21
• InChI: InChI=1S/C20H20N2O2/c1-12-10-13(2)19-14-7-5-8-15(14)20(21-17(19)11-12)16-6-3-4-9-18(16)22(23)24/h3-7,9-11,14-15,20-21H,8H2,1-2H3
• InChIKey: WBJMYWXFTWWFOZ-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 55.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	320.39
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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 7,9-dimethyl-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The IUPAC name of 7,9-dimethyl-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 17241540) is 7,9-dimethyl-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

What is the SMILES notation for 7,9-dimethyl-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The canonical SMILES for 7,9-dimethyl-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is Cc1cc(C)c2c(c1)NC(c1ccccc1[N+](=O)[O-])C1CC=CC21.

What is the InChIKey of 7,9-dimethyl-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The InChIKey is WBJMYWXFTWWFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2/c1-12-10-13(2)19-14-7-5-8-15(14)20(21-17(19)11-12)16-6-3-4-9-18(16)22(23)24/h3-7,9-11,14-15,20-21H,8H2,1-2H3.

What are the key properties of 7,9-dimethyl-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

7,9-dimethyl-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 320.39 g/mol, XLogP of 5.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7,9-dimethyl-4-(2-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 17241540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).