4-hydroxy-3-[2-[5-[(4-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonic acid

C18H13N5O8S — CID 57356284

About 4-hydroxy-3-[2-[5-[(4-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonic acid

4-hydroxy-3-[2-[5-[(4-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonic acid (PubChem CID 57356284) has the molecular formula C18H13N5O8S and a molecular weight of 459.40 g/mol. Its IUPAC name is 4-hydroxy-3-[2-[5-[(4-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 4-hydroxy-3-[2-[5-[(4-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonic acid
• PubChem CID: 57356284
• Molecular Formula: C18H13N5O8S
• Molecular Weight: 459.40 g/mol
• Exact Mass: 459.05
• IUPAC Name: 4-hydroxy-3-[2-[5-[(4-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonic acid
• SMILES: O=c1ccc(=NNc2cc(S(=O)(=O)O)ccc2O)c(=O)c1=NNc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C18H13N5O8S/c24-15-7-5-12(32(29,30)31)9-14(15)21-20-13-6-8-16(25)17(18(13)26)22-19-10-1-3-11(4-2-10)23(27)28/h1-9,19,21,24H,(H,29,30,31)
• InChIKey: HIMVSGRVYOIKFT-UHFFFAOYSA-N
• XLogP: -0.00
• TPSA: 200.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.40
LogP ≤ 5	-0.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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 4-hydroxy-3-[2-[5-[(4-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonic acid?

The IUPAC name of 4-hydroxy-3-[2-[5-[(4-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonic acid (CID 57356284) is 4-hydroxy-3-[2-[5-[(4-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonic acid.

What is the SMILES notation for 4-hydroxy-3-[2-[5-[(4-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonic acid?

The canonical SMILES for 4-hydroxy-3-[2-[5-[(4-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonic acid is O=c1ccc(=NNc2cc(S(=O)(=O)O)ccc2O)c(=O)c1=NNc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of 4-hydroxy-3-[2-[5-[(4-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonic acid?

The InChIKey is HIMVSGRVYOIKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5O8S/c24-15-7-5-12(32(29,30)31)9-14(15)21-20-13-6-8-16(25)17(18(13)26)22-19-10-1-3-11(4-2-10)23(27)28/h1-9,19,21,24H,(H,29,30,31).

What are the key properties of 4-hydroxy-3-[2-[5-[(4-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonic acid?

4-hydroxy-3-[2-[5-[(4-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonic acid has a molecular weight of 459.40 g/mol, XLogP of -0.00, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-3-[2-[5-[(4-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]benzenesulfonic acid is sourced from PubChem (CID 57356284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).