7-(3,4-dichlorophenyl)-4-(4-methyl-3-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione

C22H18Cl2N2O4 — CID 17064400

About 7-(3,4-dichlorophenyl)-4-(4-methyl-3-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione

7-(3,4-dichlorophenyl)-4-(4-methyl-3-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione (PubChem CID 17064400) has the molecular formula C22H18Cl2N2O4 and a molecular weight of 445.30 g/mol. Its IUPAC name is 7-(3,4-dichlorophenyl)-4-(4-methyl-3-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione.

Molecular Properties

• Compound Name: 7-(3,4-dichlorophenyl)-4-(4-methyl-3-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
• PubChem CID: 17064400
• Molecular Formula: C22H18Cl2N2O4
• Molecular Weight: 445.30 g/mol
• Exact Mass: 444.06
• IUPAC Name: 7-(3,4-dichlorophenyl)-4-(4-methyl-3-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
• SMILES: Cc1ccc(C2CC(=O)NC3=C2C(=O)CC(c2ccc(Cl)c(Cl)c2)C3)cc1[N+](=O)[O-]
• InChI: InChI=1S/C22H18Cl2N2O4/c1-11-2-3-13(8-19(11)26(29)30)15-10-21(28)25-18-7-14(9-20(27)22(15)18)12-4-5-16(23)17(24)6-12/h2-6,8,14-15H,7,9-10H2,1H3,(H,25,28)
• InChIKey: VINQBKVSMJMSBP-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 89.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.30
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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-(3,4-dichlorophenyl)-4-(4-methyl-3-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?

The IUPAC name of 7-(3,4-dichlorophenyl)-4-(4-methyl-3-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione (CID 17064400) is 7-(3,4-dichlorophenyl)-4-(4-methyl-3-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione.

What is the SMILES notation for 7-(3,4-dichlorophenyl)-4-(4-methyl-3-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?

The canonical SMILES for 7-(3,4-dichlorophenyl)-4-(4-methyl-3-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione is Cc1ccc(C2CC(=O)NC3=C2C(=O)CC(c2ccc(Cl)c(Cl)c2)C3)cc1[N+](=O)[O-].

What is the InChIKey of 7-(3,4-dichlorophenyl)-4-(4-methyl-3-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?

The InChIKey is VINQBKVSMJMSBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N2O4/c1-11-2-3-13(8-19(11)26(29)30)15-10-21(28)25-18-7-14(9-20(27)22(15)18)12-4-5-16(23)17(24)6-12/h2-6,8,14-15H,7,9-10H2,1H3,(H,25,28).

What are the key properties of 7-(3,4-dichlorophenyl)-4-(4-methyl-3-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?

7-(3,4-dichlorophenyl)-4-(4-methyl-3-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione has a molecular weight of 445.30 g/mol, XLogP of 5.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3,4-dichlorophenyl)-4-(4-methyl-3-nitrophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione is sourced from PubChem (CID 17064400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).