(3aR,4R,9bS)-7,9-dichloro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C18H14Cl2N2O2 — CID 1313313

About (3aR,4R,9bS)-7,9-dichloro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(3aR,4R,9bS)-7,9-dichloro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 1313313) has the molecular formula C18H14Cl2N2O2 and a molecular weight of 361.23 g/mol. Its IUPAC name is (3aR,4R,9bS)-7,9-dichloro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: (3aR,4R,9bS)-7,9-dichloro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• PubChem CID: 1313313
• Molecular Formula: C18H14Cl2N2O2
• Molecular Weight: 361.23 g/mol
• Exact Mass: 360.04
• IUPAC Name: (3aR,4R,9bS)-7,9-dichloro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• SMILES: O=[N+]([O-])c1ccc([C@@H]2Nc3cc(Cl)cc(Cl)c3[C@H]3C=CC[C@H]32)cc1
• InChI: InChI=1S/C18H14Cl2N2O2/c19-11-8-15(20)17-13-2-1-3-14(13)18(21-16(17)9-11)10-4-6-12(7-5-10)22(23)24/h1-2,4-9,13-14,18,21H,3H2/t13-,14+,18-/m0/s1
• InChIKey: OMFZKADNEBEVIC-IYOUNJFTSA-N
• XLogP: 5.73
• 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	361.23
LogP ≤ 5	5.73
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 (3aR,4R,9bS)-7,9-dichloro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The IUPAC name of (3aR,4R,9bS)-7,9-dichloro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 1313313) is (3aR,4R,9bS)-7,9-dichloro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

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

The canonical SMILES for (3aR,4R,9bS)-7,9-dichloro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is O=[N+]([O-])c1ccc([C@@H]2Nc3cc(Cl)cc(Cl)c3[C@H]3C=CC[C@H]32)cc1.

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

The InChIKey is OMFZKADNEBEVIC-IYOUNJFTSA-N. The full InChI is InChI=1S/C18H14Cl2N2O2/c19-11-8-15(20)17-13-2-1-3-14(13)18(21-16(17)9-11)10-4-6-12(7-5-10)22(23)24/h1-2,4-9,13-14,18,21H,3H2/t13-,14+,18-/m0/s1.

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

(3aR,4R,9bS)-7,9-dichloro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 361.23 g/mol, XLogP of 5.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4R,9bS)-7,9-dichloro-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 1313313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).