1,8-dihydroxy-4,5-dinitro-9,10-dioxoanthracene-2,7-disulfonate

C14H4N2O14S2-2 — CID 3724999

IUPAC1,8-dihydroxy-4,5-dinitro-9,10-dioxoanthracene-2,7-disulfonate
SMILESO=C1c2c([N+](=O)[O-])cc(S(=O)(=O)[O-])c(O)c2C(=O)c2c(O)c(S(=O)(=O)[O-])cc([N+](=O)[O-])c21
InChIInChI=1S/C14H6N2O14S2/c17-11-5(31(25,26)27)1-3(15(21)22)7-9(11)14(20)10-8(13(7)19)4(16(23)24)2-6(12(10)18)32(28,29)30/h1-2,17-18H,(H,25,26,27)(H,28,29,30)/p-2
InChIKeyJJRLFGKLVBSIQX-UHFFFAOYSA-L
MW488.32 g/mol
LogP-0.50
Rot. Bonds4

About 1,8-dihydroxy-4,5-dinitro-9,10-dioxoanthracene-2,7-disulfonate

1,8-dihydroxy-4,5-dinitro-9,10-dioxoanthracene-2,7-disulfonate (PubChem CID 3724999) has the molecular formula C14H4N2O14S2-2 and a molecular weight of 488.32 g/mol. Its IUPAC name is 1,8-dihydroxy-4,5-dinitro-9,10-dioxoanthracene-2,7-disulfonate.

Molecular Properties

Compound Name1,8-dihydroxy-4,5-dinitro-9,10-dioxoanthracene-2,7-disulfonate
PubChem CID3724999
Molecular FormulaC14H4N2O14S2-2
Molecular Weight488.32 g/mol
Exact Mass487.91
IUPAC Name1,8-dihydroxy-4,5-dinitro-9,10-dioxoanthracene-2,7-disulfonate
SMILESO=C1c2c([N+](=O)[O-])cc(S(=O)(=O)[O-])c(O)c2C(=O)c2c(O)c(S(=O)(=O)[O-])cc([N+](=O)[O-])c21
InChIInChI=1S/C14H6N2O14S2/c17-11-5(31(25,26)27)1-3(15(21)22)7-9(11)14(20)10-8(13(7)19)4(16(23)24)2-6(12(10)18)32(28,29)30/h1-2,17-18H,(H,25,26,27)(H,28,29,30)/p-2
InChIKeyJJRLFGKLVBSIQX-UHFFFAOYSA-L
XLogP-0.50
TPSA275.28 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.32
LogP ≤ 5-0.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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'}

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Related Compounds

sodium 8-hydroxy-4,5-dinitro-9,10-dioxo-2,7-disulfoanthracen-1-olate
CID 170846853
sodium 5-amino-2-hydroxy-3-nitrobenzenesulfonate
CID 101305465
1,8-dihydroxy-2,4,5-trinitroanthracene-9,10-dione
CID 5484961
potassium 3-amino-2-hydroxy-5-nitrobenzenesulfonate
CID 101305477
1,4,5-trihydroxy-8-nitroanthracene-9,10-dione
CID 3116509
sodium 4,8-diamino-1,5-dihydroxy-9,10-dioxoanthracene-2-sulfonate
CID 23691993
3-amino-4-hydroxy-5-nitrobenzenesulfonate
CID 5144731
copper;1,8-dihydroxy-4,5-dinitroanthracene-9,10-dione
CID 174738241
1-amino-4,8-dinitro-9,10-dioxoanthracene-2-sulfonic acid
CID 23463685
disodium;2,5-dihydroxybenzene-1,3-disulfonate
CID 3022572
2,6-dihydroxy-3-methyl-5-nitrobenzenesulfonate;manganese
CID 158977171
iron(2+);bis(2-nitrobenzenesulfonate)
CID 141179187

Frequently Asked Questions

What is the IUPAC name of 1,8-dihydroxy-4,5-dinitro-9,10-dioxoanthracene-2,7-disulfonate?
The IUPAC name of 1,8-dihydroxy-4,5-dinitro-9,10-dioxoanthracene-2,7-disulfonate (CID 3724999) is 1,8-dihydroxy-4,5-dinitro-9,10-dioxoanthracene-2,7-disulfonate.
What is the SMILES notation for 1,8-dihydroxy-4,5-dinitro-9,10-dioxoanthracene-2,7-disulfonate?
The canonical SMILES for 1,8-dihydroxy-4,5-dinitro-9,10-dioxoanthracene-2,7-disulfonate is O=C1c2c([N+](=O)[O-])cc(S(=O)(=O)[O-])c(O)c2C(=O)c2c(O)c(S(=O)(=O)[O-])cc([N+](=O)[O-])c21.
What is the InChIKey of 1,8-dihydroxy-4,5-dinitro-9,10-dioxoanthracene-2,7-disulfonate?
The InChIKey is JJRLFGKLVBSIQX-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H6N2O14S2/c17-11-5(31(25,26)27)1-3(15(21)22)7-9(11)14(20)10-8(13(7)19)4(16(23)24)2-6(12(10)18)32(28,29)30/h1-2,17-18H,(H,25,26,27)(H,28,29,30)/p-2.
What are the key properties of 1,8-dihydroxy-4,5-dinitro-9,10-dioxoanthracene-2,7-disulfonate?
1,8-dihydroxy-4,5-dinitro-9,10-dioxoanthracene-2,7-disulfonate has a molecular weight of 488.32 g/mol, XLogP of -0.50, 4 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dihydroxy-4,5-dinitro-9,10-dioxoanthracene-2,7-disulfonate is sourced from PubChem (CID 3724999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).