2-(9-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-4-nitrophenol

C19H17ClN2O3 — CID 17240994

About 2-(9-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-4-nitrophenol

2-(9-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-4-nitrophenol (PubChem CID 17240994) has the molecular formula C19H17ClN2O3 and a molecular weight of 356.81 g/mol. Its IUPAC name is 2-(9-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-4-nitrophenol.

Molecular Properties

• Compound Name: 2-(9-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-4-nitrophenol
• PubChem CID: 17240994
• Molecular Formula: C19H17ClN2O3
• Molecular Weight: 356.81 g/mol
• Exact Mass: 356.09
• IUPAC Name: 2-(9-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-4-nitrophenol
• SMILES: Cc1ccc(Cl)c2c1NC(c1cc([N+](=O)[O-])ccc1O)C1CC=CC21
• InChI: InChI=1S/C19H17ClN2O3/c1-10-5-7-15(20)17-12-3-2-4-13(12)19(21-18(10)17)14-9-11(22(24)25)6-8-16(14)23/h2-3,5-9,12-13,19,21,23H,4H2,1H3
• InChIKey: JUDUDMRUZGLNAL-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 75.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	356.81
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', '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'}

Frequently Asked Questions

What is the IUPAC name of 2-(9-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-4-nitrophenol?

The IUPAC name of 2-(9-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-4-nitrophenol (CID 17240994) is 2-(9-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-4-nitrophenol.

What is the SMILES notation for 2-(9-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-4-nitrophenol?

The canonical SMILES for 2-(9-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-4-nitrophenol is Cc1ccc(Cl)c2c1NC(c1cc([N+](=O)[O-])ccc1O)C1CC=CC21.

What is the InChIKey of 2-(9-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-4-nitrophenol?

The InChIKey is JUDUDMRUZGLNAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O3/c1-10-5-7-15(20)17-12-3-2-4-13(12)19(21-18(10)17)14-9-11(22(24)25)6-8-16(14)23/h2-3,5-9,12-13,19,21,23H,4H2,1H3.

What are the key properties of 2-(9-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-4-nitrophenol?

2-(9-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-4-nitrophenol has a molecular weight of 356.81 g/mol, XLogP of 5.09, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(9-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-4-nitrophenol is sourced from PubChem (CID 17240994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).