sodium;chromium;4-hydroxy-3-[(3-methyl-5-oxo-1-phenylpyrazol-4-id-4-yl)diazenyl]-5-nitrobenzenesulfonic acid;hydrate

C16H14CrN5NaO8S — CID 71301372

About sodium;chromium;4-hydroxy-3-[(3-methyl-5-oxo-1-phenylpyrazol-4-id-4-yl)diazenyl]-5-nitrobenzenesulfonic acid;hydrate

sodium;chromium;4-hydroxy-3-[(3-methyl-5-oxo-1-phenylpyrazol-4-id-4-yl)diazenyl]-5-nitrobenzenesulfonic acid;hydrate (PubChem CID 71301372) has the molecular formula C16H14CrN5NaO8S and a molecular weight of 511.37 g/mol. Its IUPAC name is sodium;chromium;4-hydroxy-3-[(3-methyl-5-oxo-1-phenylpyrazol-4-id-4-yl)diazenyl]-5-nitrobenzenesulfonic acid;hydrate.

Molecular Properties

• Compound Name: sodium;chromium;4-hydroxy-3-[(3-methyl-5-oxo-1-phenylpyrazol-4-id-4-yl)diazenyl]-5-nitrobenzenesulfonic acid;hydrate
• PubChem CID: 71301372
• Molecular Formula: C16H14CrN5NaO8S
• Molecular Weight: 511.37 g/mol
• Exact Mass: 510.99
• IUPAC Name: sodium;chromium;4-hydroxy-3-[(3-methyl-5-oxo-1-phenylpyrazol-4-id-4-yl)diazenyl]-5-nitrobenzenesulfonic acid;hydrate
• SMILES: Cc1nn(-c2ccccc2)c(=O)[c-]1/N=N\c1cc(S(=O)(=O)O)cc([N+](=O)[O-])c1O.O.[Cr].[Na+]
• InChI: InChI=1S/C16H12N5O7S.Cr.Na.H2O/c1-9-14(16(23)20(19-9)10-5-3-2-4-6-10)18-17-12-7-11(29(26,27)28)8-13(15(12)22)21(24)25;;;/h2-8,22H,1H3,(H,26,27,28);;;1H2/q-1;;+1;/b18-17-
• InChIKey: VNSJGQXAAWDVFC-IJRZPAASSA-N
• XLogP: -1.29
• TPSA: 208.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.37
LogP ≤ 5	-1.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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'}

Frequently Asked Questions

What is the IUPAC name of sodium;chromium;4-hydroxy-3-[(3-methyl-5-oxo-1-phenylpyrazol-4-id-4-yl)diazenyl]-5-nitrobenzenesulfonic acid;hydrate?

The IUPAC name of sodium;chromium;4-hydroxy-3-[(3-methyl-5-oxo-1-phenylpyrazol-4-id-4-yl)diazenyl]-5-nitrobenzenesulfonic acid;hydrate (CID 71301372) is sodium;chromium;4-hydroxy-3-[(3-methyl-5-oxo-1-phenylpyrazol-4-id-4-yl)diazenyl]-5-nitrobenzenesulfonic acid;hydrate.

What is the SMILES notation for sodium;chromium;4-hydroxy-3-[(3-methyl-5-oxo-1-phenylpyrazol-4-id-4-yl)diazenyl]-5-nitrobenzenesulfonic acid;hydrate?

The canonical SMILES for sodium;chromium;4-hydroxy-3-[(3-methyl-5-oxo-1-phenylpyrazol-4-id-4-yl)diazenyl]-5-nitrobenzenesulfonic acid;hydrate is Cc1nn(-c2ccccc2)c(=O)[c-]1/N=N\c1cc(S(=O)(=O)O)cc([N+](=O)[O-])c1O.O.[Cr].[Na+].

What is the InChIKey of sodium;chromium;4-hydroxy-3-[(3-methyl-5-oxo-1-phenylpyrazol-4-id-4-yl)diazenyl]-5-nitrobenzenesulfonic acid;hydrate?

The InChIKey is VNSJGQXAAWDVFC-IJRZPAASSA-N. The full InChI is InChI=1S/C16H12N5O7S.Cr.Na.H2O/c1-9-14(16(23)20(19-9)10-5-3-2-4-6-10)18-17-12-7-11(29(26,27)28)8-13(15(12)22)21(24)25;;;/h2-8,22H,1H3,(H,26,27,28);;;1H2/q-1;;+1;/b18-17-;;;.

What are the key properties of sodium;chromium;4-hydroxy-3-[(3-methyl-5-oxo-1-phenylpyrazol-4-id-4-yl)diazenyl]-5-nitrobenzenesulfonic acid;hydrate?

sodium;chromium;4-hydroxy-3-[(3-methyl-5-oxo-1-phenylpyrazol-4-id-4-yl)diazenyl]-5-nitrobenzenesulfonic acid;hydrate has a molecular weight of 511.37 g/mol, XLogP of -1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;chromium;4-hydroxy-3-[(3-methyl-5-oxo-1-phenylpyrazol-4-id-4-yl)diazenyl]-5-nitrobenzenesulfonic acid;hydrate is sourced from PubChem (CID 71301372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).