sodium 5-[(E)-[(4-nitrobenzoyl)hydrazinylidene]methyl]furan-2-sulfonate

C12H8N3NaO7S — CID 44784402

IUPACsodium 5-[(E)-[(4-nitrobenzoyl)hydrazinylidene]methyl]furan-2-sulfonate
SMILESO=C(N/N=C/c1ccc(S(=O)(=O)[O-])o1)c1ccc([N+](=O)[O-])cc1.[Na+]
InChIInChI=1S/C12H9N3O7S.Na/c16-12(8-1-3-9(4-2-8)15(17)18)14-13-7-10-5-6-11(22-10)23(19,20)21;/h1-7H,(H,14,16)(H,19,20,21);/q;+1/p-1/b13-7+;
InChIKeyJOAGSLNXHMYRRE-FTPOTTDRSA-M
MW361.27 g/mol
LogP-2.14
Rot. Bonds5

About sodium 5-[(E)-[(4-nitrobenzoyl)hydrazinylidene]methyl]furan-2-sulfonate

sodium 5-[(E)-[(4-nitrobenzoyl)hydrazinylidene]methyl]furan-2-sulfonate (PubChem CID 44784402) has the molecular formula C12H8N3NaO7S and a molecular weight of 361.27 g/mol. Its IUPAC name is sodium 5-[(E)-[(4-nitrobenzoyl)hydrazinylidene]methyl]furan-2-sulfonate.

Molecular Properties

Compound Namesodium 5-[(E)-[(4-nitrobenzoyl)hydrazinylidene]methyl]furan-2-sulfonate
PubChem CID44784402
Molecular FormulaC12H8N3NaO7S
Molecular Weight361.27 g/mol
Exact Mass361.00
IUPAC Namesodium 5-[(E)-[(4-nitrobenzoyl)hydrazinylidene]methyl]furan-2-sulfonate
SMILESO=C(N/N=C/c1ccc(S(=O)(=O)[O-])o1)c1ccc([N+](=O)[O-])cc1.[Na+]
InChIInChI=1S/C12H9N3O7S.Na/c16-12(8-1-3-9(4-2-8)15(17)18)14-13-7-10-5-6-11(22-10)23(19,20)21;/h1-7H,(H,14,16)(H,19,20,21);/q;+1/p-1/b13-7+;
InChIKeyJOAGSLNXHMYRRE-FTPOTTDRSA-M
XLogP-2.14
TPSA154.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.27
LogP ≤ 5-2.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 5-[[(4-fluorobenzoyl)hydrazinylidene]methyl]furan-2-sulfonate
CID 171151557
sodium 5-[(benzoylhydrazinylidene)methyl]furan-2-sulfonate
CID 171151438
N-[(Z)-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-4-nitrobenzamide
CID 9390561
N-[(Z)-[5-(2-chlorophenyl)furan-2-yl]methylideneamino]-4-nitrobenzamide
CID 5433274
N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 5333131
N-[(2,6-dichlorophenyl)methylideneamino]-4-nitrobenzamide
CID 774733
4-hydroxy-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 172987811
N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylideneamino]-4-nitrobenzamide
CID 1041488
N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-4-propan-2-yloxybenzamide
CID 9215771
methyl 2-chloro-4-[5-[(Z)-[(4-nitrobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate
CID 5430133
N-[(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 569827
N-[(E)-(2-chlorophenyl)methylideneamino]-4-nitrobenzamide
CID 7290572

Frequently Asked Questions

What is the IUPAC name of sodium 5-[(E)-[(4-nitrobenzoyl)hydrazinylidene]methyl]furan-2-sulfonate?
The IUPAC name of sodium 5-[(E)-[(4-nitrobenzoyl)hydrazinylidene]methyl]furan-2-sulfonate (CID 44784402) is sodium 5-[(E)-[(4-nitrobenzoyl)hydrazinylidene]methyl]furan-2-sulfonate.
What is the SMILES notation for sodium 5-[(E)-[(4-nitrobenzoyl)hydrazinylidene]methyl]furan-2-sulfonate?
The canonical SMILES for sodium 5-[(E)-[(4-nitrobenzoyl)hydrazinylidene]methyl]furan-2-sulfonate is O=C(N/N=C/c1ccc(S(=O)(=O)[O-])o1)c1ccc([N+](=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 5-[(E)-[(4-nitrobenzoyl)hydrazinylidene]methyl]furan-2-sulfonate?
The InChIKey is JOAGSLNXHMYRRE-FTPOTTDRSA-M. The full InChI is InChI=1S/C12H9N3O7S.Na/c16-12(8-1-3-9(4-2-8)15(17)18)14-13-7-10-5-6-11(22-10)23(19,20)21;/h1-7H,(H,14,16)(H,19,20,21);/q;+1/p-1/b13-7+;.
What are the key properties of sodium 5-[(E)-[(4-nitrobenzoyl)hydrazinylidene]methyl]furan-2-sulfonate?
sodium 5-[(E)-[(4-nitrobenzoyl)hydrazinylidene]methyl]furan-2-sulfonate has a molecular weight of 361.27 g/mol, XLogP of -2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-[(E)-[(4-nitrobenzoyl)hydrazinylidene]methyl]furan-2-sulfonate is sourced from PubChem (CID 44784402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).