benzyl 2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate

C26H26N2O5 — CID 91121046

About benzyl 2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate

benzyl 2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 91121046) has the molecular formula C26H26N2O5 and a molecular weight of 446.50 g/mol. Its IUPAC name is benzyl 2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

• Compound Name: benzyl 2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
• PubChem CID: 91121046
• Molecular Formula: C26H26N2O5
• Molecular Weight: 446.50 g/mol
• Exact Mass: 446.18
• IUPAC Name: benzyl 2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
• SMILES: CC1=C(C(=O)OCc2ccccc2)C(c2ccc([N+](=O)[O-])cc2)C2C(=O)CC(C)(C)CC2=N1
• InChI: InChI=1S/C26H26N2O5/c1-16-22(25(30)33-15-17-7-5-4-6-8-17)23(18-9-11-19(12-10-18)28(31)32)24-20(27-16)13-26(2,3)14-21(24)29/h4-12,23-24H,13-15H2,1-3H3
• InChIKey: FJFSIENHJHRVMX-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 98.87 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.50
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 benzyl 2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate?

The IUPAC name of benzyl 2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate (CID 91121046) is benzyl 2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate.

What is the SMILES notation for benzyl 2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate?

The canonical SMILES for benzyl 2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate is CC1=C(C(=O)OCc2ccccc2)C(c2ccc([N+](=O)[O-])cc2)C2C(=O)CC(C)(C)CC2=N1.

What is the InChIKey of benzyl 2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate?

The InChIKey is FJFSIENHJHRVMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O5/c1-16-22(25(30)33-15-17-7-5-4-6-8-17)23(18-9-11-19(12-10-18)28(31)32)24-20(27-16)13-26(2,3)14-21(24)29/h4-12,23-24H,13-15H2,1-3H3.

What are the key properties of benzyl 2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate?

benzyl 2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 446.50 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 91121046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).