4-hydroxy-3-nitro-5-(propyliminomethyl)benzenesulfonic acid

C10H12N2O6S — CID 136864442

IUPAC4-hydroxy-3-nitro-5-(propyliminomethyl)benzenesulfonic acid
SMILESCCC/N=C/c1cc(S(=O)(=O)O)cc([N+](=O)[O-])c1O
InChIInChI=1S/C10H12N2O6S/c1-2-3-11-6-7-4-8(19(16,17)18)5-9(10(7)13)12(14)15/h4-6,13H,2-3H2,1H3,(H,16,17,18)/b11-6+
InChIKeyZYJVGFPUTYXATF-IZZDOVSWSA-N
MW288.28 g/mol
LogP1.38
Rot. Bonds5

About 4-hydroxy-3-nitro-5-(propyliminomethyl)benzenesulfonic acid

4-hydroxy-3-nitro-5-(propyliminomethyl)benzenesulfonic acid (PubChem CID 136864442) has the molecular formula C10H12N2O6S and a molecular weight of 288.28 g/mol. Its IUPAC name is 4-hydroxy-3-nitro-5-(propyliminomethyl)benzenesulfonic acid.

Molecular Properties

Compound Name4-hydroxy-3-nitro-5-(propyliminomethyl)benzenesulfonic acid
PubChem CID136864442
Molecular FormulaC10H12N2O6S
Molecular Weight288.28 g/mol
Exact Mass288.04
IUPAC Name4-hydroxy-3-nitro-5-(propyliminomethyl)benzenesulfonic acid
SMILESCCC/N=C/c1cc(S(=O)(=O)O)cc([N+](=O)[O-])c1O
InChIInChI=1S/C10H12N2O6S/c1-2-3-11-6-7-4-8(19(16,17)18)5-9(10(7)13)12(14)15/h4-6,13H,2-3H2,1H3,(H,16,17,18)/b11-6+
InChIKeyZYJVGFPUTYXATF-IZZDOVSWSA-N
XLogP1.38
TPSA130.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.28
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-nitro-6-(propyliminomethyl)phenol
CID 136693324
4-butoxy-2-[2-[(5-butoxy-2-hydroxy-3-nitrophenyl)methylideneamino]ethyliminomethyl]-6-nitrophenol
CID 136915224
azane;3-chloro-4-hydroxy-5-nitrobenzenesulfonic acid
CID 170846694
4-chloro-2-(3-methoxypropyliminomethyl)-6-nitrophenol
CID 135595139
CID 131880892
CID 131880892
disodium;2-methyl-6-[2-[(3-methyl-2-oxido-5-sulfophenyl)methylideneamino]ethyliminomethyl]-4-sulfophenolate
CID 102523980
4-dodecyl-3,5-dinitrobenzenesulfonic acid
CID 58734835
3-hydroxy-4-[2-[(2-hydroxy-4-sulfophenyl)methylideneamino]ethyliminomethyl]benzenesulfonic acid
CID 135800105
4-amino-3,5-dinitrobenzenesulfonic acid
CID 3562834
disodium;2-methoxy-6-[2-[(3-methoxy-2-oxido-5-sulfophenyl)methylideneamino]ethyliminomethyl]-4-sulfophenolate
CID 101498633
potassium 4-chloro-3,5-dinitrobenzenesulfonic acid
CID 54600157
2-formyl-6-nitro-4-sulfobenzoic acid
CID 56633697

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-nitro-5-(propyliminomethyl)benzenesulfonic acid?
The IUPAC name of 4-hydroxy-3-nitro-5-(propyliminomethyl)benzenesulfonic acid (CID 136864442) is 4-hydroxy-3-nitro-5-(propyliminomethyl)benzenesulfonic acid.
What is the SMILES notation for 4-hydroxy-3-nitro-5-(propyliminomethyl)benzenesulfonic acid?
The canonical SMILES for 4-hydroxy-3-nitro-5-(propyliminomethyl)benzenesulfonic acid is CCC/N=C/c1cc(S(=O)(=O)O)cc([N+](=O)[O-])c1O.
What is the InChIKey of 4-hydroxy-3-nitro-5-(propyliminomethyl)benzenesulfonic acid?
The InChIKey is ZYJVGFPUTYXATF-IZZDOVSWSA-N. The full InChI is InChI=1S/C10H12N2O6S/c1-2-3-11-6-7-4-8(19(16,17)18)5-9(10(7)13)12(14)15/h4-6,13H,2-3H2,1H3,(H,16,17,18)/b11-6+.
What are the key properties of 4-hydroxy-3-nitro-5-(propyliminomethyl)benzenesulfonic acid?
4-hydroxy-3-nitro-5-(propyliminomethyl)benzenesulfonic acid has a molecular weight of 288.28 g/mol, XLogP of 1.38, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-nitro-5-(propyliminomethyl)benzenesulfonic acid is sourced from PubChem (CID 136864442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).