3-(2,4-dioxopentan-3-yldiazenyl)-2-hydroxy-5-nitrobenzenesulfonic acid

C11H11N3O8S — CID 137018924

IUPAC3-(2,4-dioxopentan-3-yldiazenyl)-2-hydroxy-5-nitrobenzenesulfonic acid
SMILESCC(=O)C(/N=N/c1cc([N+](=O)[O-])cc(S(=O)(=O)O)c1O)C(C)=O
InChIInChI=1S/C11H11N3O8S/c1-5(15)10(6(2)16)13-12-8-3-7(14(18)19)4-9(11(8)17)23(20,21)22/h3-4,10,17H,1-2H3,(H,20,21,22)/b13-12+
InChIKeyIYCIKWYHMRJRBH-OUKQBFOZSA-N
MW345.29 g/mol
LogP1.18
Rot. Bonds6

About 3-(2,4-dioxopentan-3-yldiazenyl)-2-hydroxy-5-nitrobenzenesulfonic acid

3-(2,4-dioxopentan-3-yldiazenyl)-2-hydroxy-5-nitrobenzenesulfonic acid (PubChem CID 137018924) has the molecular formula C11H11N3O8S and a molecular weight of 345.29 g/mol. Its IUPAC name is 3-(2,4-dioxopentan-3-yldiazenyl)-2-hydroxy-5-nitrobenzenesulfonic acid.

Molecular Properties

Compound Name3-(2,4-dioxopentan-3-yldiazenyl)-2-hydroxy-5-nitrobenzenesulfonic acid
PubChem CID137018924
Molecular FormulaC11H11N3O8S
Molecular Weight345.29 g/mol
Exact Mass345.03
IUPAC Name3-(2,4-dioxopentan-3-yldiazenyl)-2-hydroxy-5-nitrobenzenesulfonic acid
SMILESCC(=O)C(/N=N/c1cc([N+](=O)[O-])cc(S(=O)(=O)O)c1O)C(C)=O
InChIInChI=1S/C11H11N3O8S/c1-5(15)10(6(2)16)13-12-8-3-7(14(18)19)4-9(11(8)17)23(20,21)22/h3-4,10,17H,1-2H3,(H,20,21,22)/b13-12+
InChIKeyIYCIKWYHMRJRBH-OUKQBFOZSA-N
XLogP1.18
TPSA176.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.29
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-3-isocyanato-5-nitrobenzenesulfonic acid
CID 169355762
pentasodium;chromium;bis(3-[[2,4-diamino-5-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-hydroxy-5-nitrobenzenesulfonic acid);hydrate
CID 170840577
ethyl 2-[(2-hydroxy-4-nitrophenyl)diazenyl]-3-oxobutanoate
CID 137229331
6-[(1,3-dioxo-1-phenylbutan-2-yl)diazenyl]-3-hydroxy-2-nitrobenzenesulfonic acid
CID 137229321
2-amino-3-methyl-5-nitrobenzenesulfonic acid
CID 20545453
sodium 2-methyl-3,5-dinitrobenzenesulfonic acid
CID 54602379
5-hydroxy-2-[(4-nitrophenyl)diazenyl]benzenesulfonic acid
CID 136981116
2-[(3-nitrophenyl)diazenyl]-1-phenylbutane-1,3-dione
CID 13196027
4-[[1-(2-methylanilino)-1,3-dioxobutan-2-yl]diazenyl]-3-nitrobenzenesulfonic acid
CID 21115874
2-aminoethanol;chromium;hydron;2-hydroxy-3-[(3-methyl-5-oxo-1-phenylpyrazol-4-id-4-yl)diazenyl]-5-nitrobenzenesulfonic acid;hydrate
CID 119057938
sodium 2-methyl-5-nitrobenzenesulfonic acid
CID 23718308
tetrasodium;7-amino-3-[(3-chloro-5-nitro-2-oxidophenyl)diazenyl]-4-oxidonaphthalene-2-sulfonate;6-amino-4-hydroxy-3-[(2-hydroxy-5-nitro-3-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid;chromium
CID 170841896

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dioxopentan-3-yldiazenyl)-2-hydroxy-5-nitrobenzenesulfonic acid?
The IUPAC name of 3-(2,4-dioxopentan-3-yldiazenyl)-2-hydroxy-5-nitrobenzenesulfonic acid (CID 137018924) is 3-(2,4-dioxopentan-3-yldiazenyl)-2-hydroxy-5-nitrobenzenesulfonic acid.
What is the SMILES notation for 3-(2,4-dioxopentan-3-yldiazenyl)-2-hydroxy-5-nitrobenzenesulfonic acid?
The canonical SMILES for 3-(2,4-dioxopentan-3-yldiazenyl)-2-hydroxy-5-nitrobenzenesulfonic acid is CC(=O)C(/N=N/c1cc([N+](=O)[O-])cc(S(=O)(=O)O)c1O)C(C)=O.
What is the InChIKey of 3-(2,4-dioxopentan-3-yldiazenyl)-2-hydroxy-5-nitrobenzenesulfonic acid?
The InChIKey is IYCIKWYHMRJRBH-OUKQBFOZSA-N. The full InChI is InChI=1S/C11H11N3O8S/c1-5(15)10(6(2)16)13-12-8-3-7(14(18)19)4-9(11(8)17)23(20,21)22/h3-4,10,17H,1-2H3,(H,20,21,22)/b13-12+.
What are the key properties of 3-(2,4-dioxopentan-3-yldiazenyl)-2-hydroxy-5-nitrobenzenesulfonic acid?
3-(2,4-dioxopentan-3-yldiazenyl)-2-hydroxy-5-nitrobenzenesulfonic acid has a molecular weight of 345.29 g/mol, XLogP of 1.18, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dioxopentan-3-yldiazenyl)-2-hydroxy-5-nitrobenzenesulfonic acid is sourced from PubChem (CID 137018924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).