sodium 5-[[[2-(4-methyl-2-nitrophenoxy)acetyl]hydrazinylidene]methyl]furan-2-sulfonate

C14H12N3NaO8S — CID 171151871

IUPACsodium 5-[[[2-(4-methyl-2-nitrophenoxy)acetyl]hydrazinylidene]methyl]furan-2-sulfonate
SMILESCc1ccc(OCC(=O)NN=Cc2ccc(S(=O)(=O)[O-])o2)c([N+](=O)[O-])c1.[Na+]
InChIInChI=1S/C14H13N3O8S.Na/c1-9-2-4-12(11(6-9)17(19)20)24-8-13(18)16-15-7-10-3-5-14(25-10)26(21,22)23;/h2-7H,8H2,1H3,(H,16,18)(H,21,22,23);/q;+1/p-1
InChIKeyCZYGHUBEDSNCOS-UHFFFAOYSA-M
MW405.32 g/mol
LogP-2.07
Rot. Bonds7

About sodium 5-[[[2-(4-methyl-2-nitrophenoxy)acetyl]hydrazinylidene]methyl]furan-2-sulfonate

sodium 5-[[[2-(4-methyl-2-nitrophenoxy)acetyl]hydrazinylidene]methyl]furan-2-sulfonate (PubChem CID 171151871) has the molecular formula C14H12N3NaO8S and a molecular weight of 405.32 g/mol. Its IUPAC name is sodium 5-[[[2-(4-methyl-2-nitrophenoxy)acetyl]hydrazinylidene]methyl]furan-2-sulfonate.

Molecular Properties

Compound Namesodium 5-[[[2-(4-methyl-2-nitrophenoxy)acetyl]hydrazinylidene]methyl]furan-2-sulfonate
PubChem CID171151871
Molecular FormulaC14H12N3NaO8S
Molecular Weight405.32 g/mol
Exact Mass405.02
IUPAC Namesodium 5-[[[2-(4-methyl-2-nitrophenoxy)acetyl]hydrazinylidene]methyl]furan-2-sulfonate
SMILESCc1ccc(OCC(=O)NN=Cc2ccc(S(=O)(=O)[O-])o2)c([N+](=O)[O-])c1.[Na+]
InChIInChI=1S/C14H13N3O8S.Na/c1-9-2-4-12(11(6-9)17(19)20)24-8-13(18)16-15-7-10-3-5-14(25-10)26(21,22)23;/h2-7H,8H2,1H3,(H,16,18)(H,21,22,23);/q;+1/p-1
InChIKeyCZYGHUBEDSNCOS-UHFFFAOYSA-M
XLogP-2.07
TPSA164.17 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.32
LogP ≤ 5-2.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

5-[(E)-[[2-(4-methyl-2-nitrophenoxy)acetyl]hydrazinylidene]methyl]furan-2-sulfonate
CID 6886171
5-[[[2-(2,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]furan-2-sulfonate
CID 5166980
2-(4-methyl-2-nitrophenoxy)-N-[(E)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 41300970
5-[[[2-(4-chloro-2-methylphenoxy)acetyl]hydrazinylidene]methyl]furan-2-sulfonate
CID 74259890
sodium 5-[(E)-[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]furan-2-sulfonate
CID 23670347
N-[(E)-(5-methylfuran-2-yl)methylideneamino]-2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
CID 6899835
2-(4-methyl-2-nitrophenoxy)-N-(naphthalen-1-ylmethylideneamino)acetamide
CID 1245758
5-[[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]furan-2-sulfonate
CID 4556494
N-[(Z)-(3-iodo-4-methoxyphenyl)methylideneamino]-2-(4-methyl-2-nitrophenoxy)acetamide
CID 41301188
N-[(Z)-(2-hydroxy-5-iodophenyl)methylideneamino]-2-(4-methyl-2-nitrophenoxy)acetamide
CID 136882181
2-(4-methyl-2-nitrophenoxy)-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 41031515
N-[(5-bromofuran-2-yl)methylideneamino]-2-[2-nitro-4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
CID 2318407

Frequently Asked Questions

What is the IUPAC name of sodium 5-[[[2-(4-methyl-2-nitrophenoxy)acetyl]hydrazinylidene]methyl]furan-2-sulfonate?
The IUPAC name of sodium 5-[[[2-(4-methyl-2-nitrophenoxy)acetyl]hydrazinylidene]methyl]furan-2-sulfonate (CID 171151871) is sodium 5-[[[2-(4-methyl-2-nitrophenoxy)acetyl]hydrazinylidene]methyl]furan-2-sulfonate.
What is the SMILES notation for sodium 5-[[[2-(4-methyl-2-nitrophenoxy)acetyl]hydrazinylidene]methyl]furan-2-sulfonate?
The canonical SMILES for sodium 5-[[[2-(4-methyl-2-nitrophenoxy)acetyl]hydrazinylidene]methyl]furan-2-sulfonate is Cc1ccc(OCC(=O)NN=Cc2ccc(S(=O)(=O)[O-])o2)c([N+](=O)[O-])c1.[Na+].
What is the InChIKey of sodium 5-[[[2-(4-methyl-2-nitrophenoxy)acetyl]hydrazinylidene]methyl]furan-2-sulfonate?
The InChIKey is CZYGHUBEDSNCOS-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H13N3O8S.Na/c1-9-2-4-12(11(6-9)17(19)20)24-8-13(18)16-15-7-10-3-5-14(25-10)26(21,22)23;/h2-7H,8H2,1H3,(H,16,18)(H,21,22,23);/q;+1/p-1.
What are the key properties of sodium 5-[[[2-(4-methyl-2-nitrophenoxy)acetyl]hydrazinylidene]methyl]furan-2-sulfonate?
sodium 5-[[[2-(4-methyl-2-nitrophenoxy)acetyl]hydrazinylidene]methyl]furan-2-sulfonate has a molecular weight of 405.32 g/mol, XLogP of -2.07, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-[[[2-(4-methyl-2-nitrophenoxy)acetyl]hydrazinylidene]methyl]furan-2-sulfonate is sourced from PubChem (CID 171151871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).