4-(dihydroxyamino)-9,10-dihydroxy-8-nitro-2,6-disulfoanthracene-1,5-diolate

C14H8N2O14S2-2 — CID 135856125

IUPAC4-(dihydroxyamino)-9,10-dihydroxy-8-nitro-2,6-disulfoanthracene-1,5-diolate
SMILESO=[N+]([O-])c1cc(S(=O)(=O)O)c([O-])c2c(O)c3c(N(O)O)cc(S(=O)(=O)O)c([O-])c3c(O)c12
InChIInChI=1S/C14H10N2O14S2/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/h1-2,17-22H,(H,25,26,27)(H,28,29,30)/p-2
InChIKeyZRVWXMFOYYXZQZ-UHFFFAOYSA-L
MW492.35 g/mol
LogP-0.46
Rot. Bonds4

About 4-(dihydroxyamino)-9,10-dihydroxy-8-nitro-2,6-disulfoanthracene-1,5-diolate

4-(dihydroxyamino)-9,10-dihydroxy-8-nitro-2,6-disulfoanthracene-1,5-diolate (PubChem CID 135856125) has the molecular formula C14H8N2O14S2-2 and a molecular weight of 492.35 g/mol. Its IUPAC name is 4-(dihydroxyamino)-9,10-dihydroxy-8-nitro-2,6-disulfoanthracene-1,5-diolate.

Molecular Properties

Compound Name4-(dihydroxyamino)-9,10-dihydroxy-8-nitro-2,6-disulfoanthracene-1,5-diolate
PubChem CID135856125
Molecular FormulaC14H8N2O14S2-2
Molecular Weight492.35 g/mol
Exact Mass491.94
IUPAC Name4-(dihydroxyamino)-9,10-dihydroxy-8-nitro-2,6-disulfoanthracene-1,5-diolate
SMILESO=[N+]([O-])c1cc(S(=O)(=O)O)c([O-])c2c(O)c3c(N(O)O)cc(S(=O)(=O)O)c([O-])c3c(O)c12
InChIInChI=1S/C14H10N2O14S2/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/h1-2,17-22H,(H,25,26,27)(H,28,29,30)/p-2
InChIKeyZRVWXMFOYYXZQZ-UHFFFAOYSA-L
XLogP-0.46
TPSA282.16 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500492.35
LogP ≤ 5-0.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', '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
2,4-bis(dimethylamino)-5-nitrobenzenesulfonic acid
CID 23172113
4-hydroxy-3-nitronaphthalene-1-sulfonic acid
CID 3018258
sodium 8-nitronaphthalene-1,3,6-trisulfonic acid
CID 54609415
3-amino-2-hydroxy-4-nitrobenzenesulfonic acid
CID 54315805
2-amino-4-fluoro-5-nitrobenzenesulfonic acid
CID 22766368
2,5-dinitrobenzenesulfonic acid;sulfurochloridic acid
CID 89253341
1,8-dihydroxy-4,5-dinitro-9,10-dioxoanthracene-2,7-disulfonate
CID 3724999
4-(4-amino-N-hydroxyanilino)-3-nitrobenzenesulfonic acid
CID 143039034
azane;3-chloro-4-hydroxy-5-nitrobenzenesulfonic acid
CID 170846694
sodium 2-methyl-3,5-dinitrobenzenesulfonic acid
CID 54602379
cobalt;2,4,6-trinitrophenol
CID 88826081

Frequently Asked Questions

What is the IUPAC name of 4-(dihydroxyamino)-9,10-dihydroxy-8-nitro-2,6-disulfoanthracene-1,5-diolate?
The IUPAC name of 4-(dihydroxyamino)-9,10-dihydroxy-8-nitro-2,6-disulfoanthracene-1,5-diolate (CID 135856125) is 4-(dihydroxyamino)-9,10-dihydroxy-8-nitro-2,6-disulfoanthracene-1,5-diolate.
What is the SMILES notation for 4-(dihydroxyamino)-9,10-dihydroxy-8-nitro-2,6-disulfoanthracene-1,5-diolate?
The canonical SMILES for 4-(dihydroxyamino)-9,10-dihydroxy-8-nitro-2,6-disulfoanthracene-1,5-diolate is O=[N+]([O-])c1cc(S(=O)(=O)O)c([O-])c2c(O)c3c(N(O)O)cc(S(=O)(=O)O)c([O-])c3c(O)c12.
What is the InChIKey of 4-(dihydroxyamino)-9,10-dihydroxy-8-nitro-2,6-disulfoanthracene-1,5-diolate?
The InChIKey is ZRVWXMFOYYXZQZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H10N2O14S2/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/h1-2,17-22H,(H,25,26,27)(H,28,29,30)/p-2.
What are the key properties of 4-(dihydroxyamino)-9,10-dihydroxy-8-nitro-2,6-disulfoanthracene-1,5-diolate?
4-(dihydroxyamino)-9,10-dihydroxy-8-nitro-2,6-disulfoanthracene-1,5-diolate has a molecular weight of 492.35 g/mol, XLogP of -0.46, 4 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dihydroxyamino)-9,10-dihydroxy-8-nitro-2,6-disulfoanthracene-1,5-diolate is sourced from PubChem (CID 135856125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).