(3aR,4S,9bR)-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carbonitrile

C19H14Cl2N2 — CID 92847075

About (3aR,4S,9bR)-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carbonitrile

(3aR,4S,9bR)-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carbonitrile (PubChem CID 92847075) has the molecular formula C19H14Cl2N2 and a molecular weight of 341.24 g/mol. Its IUPAC name is (3aR,4S,9bR)-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carbonitrile.

Molecular Properties

• Compound Name: (3aR,4S,9bR)-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carbonitrile
• PubChem CID: 92847075
• Molecular Formula: C19H14Cl2N2
• Molecular Weight: 341.24 g/mol
• Exact Mass: 340.05
• IUPAC Name: (3aR,4S,9bR)-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carbonitrile
• SMILES: N#Cc1cccc2c1N[C@H](c1cccc(Cl)c1Cl)[C@@H]1CC=C[C@@H]21
• InChI: InChI=1S/C19H14Cl2N2/c20-16-9-3-8-15(17(16)21)19-14-7-2-5-12(14)13-6-1-4-11(10-22)18(13)23-19/h1-6,8-9,12,14,19,23H,7H2/t12-,14+,19-/m0/s1
• InChIKey: AKZIBHBZJUMNBD-CFZJUORYSA-N
• XLogP: 5.69
• TPSA: 35.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	341.24
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,9bR)-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carbonitrile?

The IUPAC name of (3aR,4S,9bR)-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carbonitrile (CID 92847075) is (3aR,4S,9bR)-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carbonitrile.

What is the SMILES notation for (3aR,4S,9bR)-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carbonitrile?

The canonical SMILES for (3aR,4S,9bR)-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carbonitrile is N#Cc1cccc2c1N[C@H](c1cccc(Cl)c1Cl)[C@@H]1CC=C[C@@H]21.

What is the InChIKey of (3aR,4S,9bR)-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carbonitrile?

The InChIKey is AKZIBHBZJUMNBD-CFZJUORYSA-N. The full InChI is InChI=1S/C19H14Cl2N2/c20-16-9-3-8-15(17(16)21)19-14-7-2-5-12(14)13-6-1-4-11(10-22)18(13)23-19/h1-6,8-9,12,14,19,23H,7H2/t12-,14+,19-/m0/s1.

What are the key properties of (3aR,4S,9bR)-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carbonitrile?

(3aR,4S,9bR)-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carbonitrile has a molecular weight of 341.24 g/mol, XLogP of 5.69, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4S,9bR)-4-(2,3-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carbonitrile is sourced from PubChem (CID 92847075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).