1-(N-ethyl-3-hydroxy-4-nitrosoanilino)propane-1-sulfonic acid

C11H16N2O5S — CID 23002264

IUPAC1-(N-ethyl-3-hydroxy-4-nitrosoanilino)propane-1-sulfonic acid
SMILESCCC(N(CC)c1ccc(N=O)c(O)c1)S(=O)(=O)O
InChIInChI=1S/C11H16N2O5S/c1-3-11(19(16,17)18)13(4-2)8-5-6-9(12-15)10(14)7-8/h5-7,11,14H,3-4H2,1-2H3,(H,16,17,18)
InChIKeyVBWGVRGDVKWRAF-UHFFFAOYSA-N
MW288.32 g/mol
LogP2.24
Rot. Bonds6

About 1-(N-ethyl-3-hydroxy-4-nitrosoanilino)propane-1-sulfonic acid

1-(N-ethyl-3-hydroxy-4-nitrosoanilino)propane-1-sulfonic acid (PubChem CID 23002264) has the molecular formula C11H16N2O5S and a molecular weight of 288.32 g/mol. Its IUPAC name is 1-(N-ethyl-3-hydroxy-4-nitrosoanilino)propane-1-sulfonic acid.

Molecular Properties

Compound Name1-(N-ethyl-3-hydroxy-4-nitrosoanilino)propane-1-sulfonic acid
PubChem CID23002264
Molecular FormulaC11H16N2O5S
Molecular Weight288.32 g/mol
Exact Mass288.08
IUPAC Name1-(N-ethyl-3-hydroxy-4-nitrosoanilino)propane-1-sulfonic acid
SMILESCCC(N(CC)c1ccc(N=O)c(O)c1)S(=O)(=O)O
InChIInChI=1S/C11H16N2O5S/c1-3-11(19(16,17)18)13(4-2)8-5-6-9(12-15)10(14)7-8/h5-7,11,14H,3-4H2,1-2H3,(H,16,17,18)
InChIKeyVBWGVRGDVKWRAF-UHFFFAOYSA-N
XLogP2.24
TPSA107.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(N-ethyl-3-hydroxy-4-nitrosoanilino)propane-1-sulfonic acid?
The IUPAC name of 1-(N-ethyl-3-hydroxy-4-nitrosoanilino)propane-1-sulfonic acid (CID 23002264) is 1-(N-ethyl-3-hydroxy-4-nitrosoanilino)propane-1-sulfonic acid.
What is the SMILES notation for 1-(N-ethyl-3-hydroxy-4-nitrosoanilino)propane-1-sulfonic acid?
The canonical SMILES for 1-(N-ethyl-3-hydroxy-4-nitrosoanilino)propane-1-sulfonic acid is CCC(N(CC)c1ccc(N=O)c(O)c1)S(=O)(=O)O.
What is the InChIKey of 1-(N-ethyl-3-hydroxy-4-nitrosoanilino)propane-1-sulfonic acid?
The InChIKey is VBWGVRGDVKWRAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O5S/c1-3-11(19(16,17)18)13(4-2)8-5-6-9(12-15)10(14)7-8/h5-7,11,14H,3-4H2,1-2H3,(H,16,17,18).
What are the key properties of 1-(N-ethyl-3-hydroxy-4-nitrosoanilino)propane-1-sulfonic acid?
1-(N-ethyl-3-hydroxy-4-nitrosoanilino)propane-1-sulfonic acid has a molecular weight of 288.32 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(N-ethyl-3-hydroxy-4-nitrosoanilino)propane-1-sulfonic acid is sourced from PubChem (CID 23002264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).