1-[(3,5-dibromo-4-methylphenyl)methyl]-6-methyl-7-nitro-1,2,3,4-tetrahydroisoquinoline;oxalic acid

C20H20Br2N2O6 — CID 91396980

About 1-[(3,5-dibromo-4-methylphenyl)methyl]-6-methyl-7-nitro-1,2,3,4-tetrahydroisoquinoline;oxalic acid

1-[(3,5-dibromo-4-methylphenyl)methyl]-6-methyl-7-nitro-1,2,3,4-tetrahydroisoquinoline;oxalic acid (PubChem CID 91396980) has the molecular formula C20H20Br2N2O6 and a molecular weight of 544.20 g/mol. Its IUPAC name is 1-[(3,5-dibromo-4-methylphenyl)methyl]-6-methyl-7-nitro-1,2,3,4-tetrahydroisoquinoline;oxalic acid.

Molecular Properties

• Compound Name: 1-[(3,5-dibromo-4-methylphenyl)methyl]-6-methyl-7-nitro-1,2,3,4-tetrahydroisoquinoline;oxalic acid
• PubChem CID: 91396980
• Molecular Formula: C20H20Br2N2O6
• Molecular Weight: 544.20 g/mol
• Exact Mass: 541.97
• IUPAC Name: 1-[(3,5-dibromo-4-methylphenyl)methyl]-6-methyl-7-nitro-1,2,3,4-tetrahydroisoquinoline;oxalic acid
• SMILES: Cc1cc2c(cc1[N+](=O)[O-])C(Cc1cc(Br)c(C)c(Br)c1)NCC2.O=C(O)C(=O)O
• InChI: InChI=1S/C18H18Br2N2O2.C2H2O4/c1-10-5-13-3-4-21-17(14(13)9-18(10)22(23)24)8-12-6-15(19)11(2)16(20)7-12;3-1(4)2(5)6/h5-7,9,17,21H,3-4,8H2,1-2H3;(H,3,4)(H,5,6)
• InChIKey: JNJKCZGMGXWBIT-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 129.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.20
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', '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 1-[(3,5-dibromo-4-methylphenyl)methyl]-6-methyl-7-nitro-1,2,3,4-tetrahydroisoquinoline;oxalic acid?

The IUPAC name of 1-[(3,5-dibromo-4-methylphenyl)methyl]-6-methyl-7-nitro-1,2,3,4-tetrahydroisoquinoline;oxalic acid (CID 91396980) is 1-[(3,5-dibromo-4-methylphenyl)methyl]-6-methyl-7-nitro-1,2,3,4-tetrahydroisoquinoline;oxalic acid.

What is the SMILES notation for 1-[(3,5-dibromo-4-methylphenyl)methyl]-6-methyl-7-nitro-1,2,3,4-tetrahydroisoquinoline;oxalic acid?

The canonical SMILES for 1-[(3,5-dibromo-4-methylphenyl)methyl]-6-methyl-7-nitro-1,2,3,4-tetrahydroisoquinoline;oxalic acid is Cc1cc2c(cc1[N+](=O)[O-])C(Cc1cc(Br)c(C)c(Br)c1)NCC2.O=C(O)C(=O)O.

What is the InChIKey of 1-[(3,5-dibromo-4-methylphenyl)methyl]-6-methyl-7-nitro-1,2,3,4-tetrahydroisoquinoline;oxalic acid?

The InChIKey is JNJKCZGMGXWBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Br2N2O2.C2H2O4/c1-10-5-13-3-4-21-17(14(13)9-18(10)22(23)24)8-12-6-15(19)11(2)16(20)7-12;3-1(4)2(5)6/h5-7,9,17,21H,3-4,8H2,1-2H3;(H,3,4)(H,5,6).

What are the key properties of 1-[(3,5-dibromo-4-methylphenyl)methyl]-6-methyl-7-nitro-1,2,3,4-tetrahydroisoquinoline;oxalic acid?

1-[(3,5-dibromo-4-methylphenyl)methyl]-6-methyl-7-nitro-1,2,3,4-tetrahydroisoquinoline;oxalic acid has a molecular weight of 544.20 g/mol, XLogP of 4.32, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3,5-dibromo-4-methylphenyl)methyl]-6-methyl-7-nitro-1,2,3,4-tetrahydroisoquinoline;oxalic acid is sourced from PubChem (CID 91396980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).