5-[[3-carboxy-4-(5-nitro-1,3-dioxoisoindol-2-yl)phenyl]methyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)benzoic acid

C31H16N4O12 — CID 9499746

About 5-[[3-carboxy-4-(5-nitro-1,3-dioxoisoindol-2-yl)phenyl]methyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)benzoic acid

5-[[3-carboxy-4-(5-nitro-1,3-dioxoisoindol-2-yl)phenyl]methyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)benzoic acid (PubChem CID 9499746) has the molecular formula C31H16N4O12 and a molecular weight of 636.49 g/mol. Its IUPAC name is 5-[[3-carboxy-4-(5-nitro-1,3-dioxoisoindol-2-yl)phenyl]methyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)benzoic acid.

Molecular Properties

• Compound Name: 5-[[3-carboxy-4-(5-nitro-1,3-dioxoisoindol-2-yl)phenyl]methyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)benzoic acid
• PubChem CID: 9499746
• Molecular Formula: C31H16N4O12
• Molecular Weight: 636.49 g/mol
• Exact Mass: 636.08
• IUPAC Name: 5-[[3-carboxy-4-(5-nitro-1,3-dioxoisoindol-2-yl)phenyl]methyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)benzoic acid
• SMILES: O=C(O)c1cc(Cc2ccc(N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)c(C(=O)O)c2)ccc1N1C(=O)c2ccc([N+](=O)[O-])cc2C1=O
• InChI: InChI=1S/C31H16N4O12/c36-26-18-5-3-16(34(44)45)12-20(18)28(38)32(26)24-7-1-14(10-22(24)30(40)41)9-15-2-8-25(23(11-15)31(42)43)33-27(37)19-6-4-17(35(46)47)13-21(19)29(33)39/h1-8,10-13H,9H2,(H,40,41)(H,42,43)
• InChIKey: FAIUVHNQAVDVSZ-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 235.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.49
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[3-carboxy-4-(5-nitro-1,3-dioxoisoindol-2-yl)phenyl]methyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)benzoic acid?

The IUPAC name of 5-[[3-carboxy-4-(5-nitro-1,3-dioxoisoindol-2-yl)phenyl]methyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)benzoic acid (CID 9499746) is 5-[[3-carboxy-4-(5-nitro-1,3-dioxoisoindol-2-yl)phenyl]methyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)benzoic acid.

What is the SMILES notation for 5-[[3-carboxy-4-(5-nitro-1,3-dioxoisoindol-2-yl)phenyl]methyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)benzoic acid?

The canonical SMILES for 5-[[3-carboxy-4-(5-nitro-1,3-dioxoisoindol-2-yl)phenyl]methyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)benzoic acid is O=C(O)c1cc(Cc2ccc(N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)c(C(=O)O)c2)ccc1N1C(=O)c2ccc([N+](=O)[O-])cc2C1=O.

What is the InChIKey of 5-[[3-carboxy-4-(5-nitro-1,3-dioxoisoindol-2-yl)phenyl]methyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)benzoic acid?

The InChIKey is FAIUVHNQAVDVSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H16N4O12/c36-26-18-5-3-16(34(44)45)12-20(18)28(38)32(26)24-7-1-14(10-22(24)30(40)41)9-15-2-8-25(23(11-15)31(42)43)33-27(37)19-6-4-17(35(46)47)13-21(19)29(33)39/h1-8,10-13H,9H2,(H,40,41)(H,42,43).

What are the key properties of 5-[[3-carboxy-4-(5-nitro-1,3-dioxoisoindol-2-yl)phenyl]methyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)benzoic acid?

5-[[3-carboxy-4-(5-nitro-1,3-dioxoisoindol-2-yl)phenyl]methyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)benzoic acid has a molecular weight of 636.49 g/mol, XLogP of 4.09, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-carboxy-4-(5-nitro-1,3-dioxoisoindol-2-yl)phenyl]methyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)benzoic acid is sourced from PubChem (CID 9499746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).