2-(3-bromopropyl)-7-nitro-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid

C₁₉H₁₇BrN₂O₅ — CID 66987697

About 2-(3-bromopropyl)-7-nitro-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid

2-(3-bromopropyl)-7-nitro-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 66987697) has the molecular formula C₁₉H₁₇BrN₂O₅ and a molecular weight of 433.26 g/mol. Its IUPAC name is 2-(3-bromopropyl)-7-nitro-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-(3-bromopropyl)-7-nitro-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
• PubChem CID: 66987697
• Molecular Formula: C₁₉H₁₇BrN₂O₅
• Molecular Weight: 433.26 g/mol
• Exact Mass: 432.03
• IUPAC Name: 2-(3-bromopropyl)-7-nitro-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
• SMILES: O=C(O)C1c2ccc([N+](=O)[O-])cc2C(=O)N(CCCBr)C1c1ccccc1
• InChI: InChI=1S/C19H17BrN2O5/c20-9-4-10-21-17(12-5-2-1-3-6-12)16(19(24)25)14-8-7-13(22(26)27)11-15(14)18(21)23/h1-3,5-8,11,16-17H,4,9-10H2,(H,24,25)
• InChIKey: JAUQUQFWSYYUCE-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 100.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.26
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', '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-(3-bromopropyl)-7-nitro-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid?

The IUPAC name of 2-(3-bromopropyl)-7-nitro-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid (CID 66987697) is 2-(3-bromopropyl)-7-nitro-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid.

What is the SMILES notation for 2-(3-bromopropyl)-7-nitro-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid?

The canonical SMILES for 2-(3-bromopropyl)-7-nitro-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid is O=C(O)C1c2ccc([N+](=O)[O-])cc2C(=O)N(CCCBr)C1c1ccccc1.

What is the InChIKey of 2-(3-bromopropyl)-7-nitro-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid?

The InChIKey is JAUQUQFWSYYUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN2O5/c20-9-4-10-21-17(12-5-2-1-3-6-12)16(19(24)25)14-8-7-13(22(26)27)11-15(14)18(21)23/h1-3,5-8,11,16-17H,4,9-10H2,(H,24,25).

What are the key properties of 2-(3-bromopropyl)-7-nitro-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid?

2-(3-bromopropyl)-7-nitro-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 433.26 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-bromopropyl)-7-nitro-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 66987697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 66987697 — identifiers, structure, computed properties (public domain)

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