1,5-dihydroxy-4,8-dinitro-9,10-dioxoanthracene-2,6-disulfonic acid

C14H6N2O14S2 — CID 3761329

About 1,5-dihydroxy-4,8-dinitro-9,10-dioxoanthracene-2,6-disulfonic acid

1,5-dihydroxy-4,8-dinitro-9,10-dioxoanthracene-2,6-disulfonic acid (PubChem CID 3761329) has the molecular formula C14H6N2O14S2 and a molecular weight of 490.34 g/mol. Its IUPAC name is 1,5-dihydroxy-4,8-dinitro-9,10-dioxoanthracene-2,6-disulfonic acid.

Molecular Properties

• Compound Name: 1,5-dihydroxy-4,8-dinitro-9,10-dioxoanthracene-2,6-disulfonic acid
• PubChem CID: 3761329
• Molecular Formula: C14H6N2O14S2
• Molecular Weight: 490.34 g/mol
• Exact Mass: 489.93
• IUPAC Name: 1,5-dihydroxy-4,8-dinitro-9,10-dioxoanthracene-2,6-disulfonic acid
• SMILES: O=C1c2c([N+](=O)[O-])cc(S(=O)(=O)O)c(O)c2C(=O)c2c([N+](=O)[O-])cc(S(=O)(=O)O)c(O)c21
• InChI: InChI=1S/C14H6N2O14S2/c17-11-5(31(25,26)27)1-3(15(21)22)7-9(11)14(20)8-4(16(23)24)2-6(32(28,29)30)12(18)10(8)13(7)19/h1-2,17-18H,(H,25,26,27)(H,28,29,30)
• InChIKey: OPZUWDAYFQMSMY-UHFFFAOYSA-N
• XLogP: 0.18
• TPSA: 269.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.34
LogP ≤ 5	0.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,5-dihydroxy-4,8-dinitro-9,10-dioxoanthracene-2,6-disulfonic acid?

The IUPAC name of 1,5-dihydroxy-4,8-dinitro-9,10-dioxoanthracene-2,6-disulfonic acid (CID 3761329) is 1,5-dihydroxy-4,8-dinitro-9,10-dioxoanthracene-2,6-disulfonic acid.

What is the SMILES notation for 1,5-dihydroxy-4,8-dinitro-9,10-dioxoanthracene-2,6-disulfonic acid?

The canonical SMILES for 1,5-dihydroxy-4,8-dinitro-9,10-dioxoanthracene-2,6-disulfonic acid is O=C1c2c([N+](=O)[O-])cc(S(=O)(=O)O)c(O)c2C(=O)c2c([N+](=O)[O-])cc(S(=O)(=O)O)c(O)c21.

What is the InChIKey of 1,5-dihydroxy-4,8-dinitro-9,10-dioxoanthracene-2,6-disulfonic acid?

The InChIKey is OPZUWDAYFQMSMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6N2O14S2/c17-11-5(31(25,26)27)1-3(15(21)22)7-9(11)14(20)8-4(16(23)24)2-6(32(28,29)30)12(18)10(8)13(7)19/h1-2,17-18H,(H,25,26,27)(H,28,29,30).

What are the key properties of 1,5-dihydroxy-4,8-dinitro-9,10-dioxoanthracene-2,6-disulfonic acid?

1,5-dihydroxy-4,8-dinitro-9,10-dioxoanthracene-2,6-disulfonic acid has a molecular weight of 490.34 g/mol, XLogP of 0.18, 4 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1,5-dihydroxy-4,8-dinitro-9,10-dioxoanthracene-2,6-disulfonic acid is sourced from PubChem (CID 3761329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).