3-(3-hydroxy-4-nitroso-N-propylanilino)propane-1-sulfonic acid

C12H18N2O5S — CID 3935797

IUPAC3-(3-hydroxy-4-nitroso-N-propylanilino)propane-1-sulfonic acid
SMILESCCCN(CCCS(=O)(=O)O)c1ccc(N=O)c(O)c1
InChIInChI=1S/C12H18N2O5S/c1-2-6-14(7-3-8-20(17,18)19)10-4-5-11(13-16)12(15)9-10/h4-5,9,15H,2-3,6-8H2,1H3,(H,17,18,19)
InChIKeyFNTOMPCYJCXKDL-UHFFFAOYSA-N
MW302.35 g/mol
LogP2.28
Rot. Bonds8

About 3-(3-hydroxy-4-nitroso-N-propylanilino)propane-1-sulfonic acid

3-(3-hydroxy-4-nitroso-N-propylanilino)propane-1-sulfonic acid (PubChem CID 3935797) has the molecular formula C12H18N2O5S and a molecular weight of 302.35 g/mol. Its IUPAC name is 3-(3-hydroxy-4-nitroso-N-propylanilino)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(3-hydroxy-4-nitroso-N-propylanilino)propane-1-sulfonic acid
PubChem CID3935797
Molecular FormulaC12H18N2O5S
Molecular Weight302.35 g/mol
Exact Mass302.09
IUPAC Name3-(3-hydroxy-4-nitroso-N-propylanilino)propane-1-sulfonic acid
SMILESCCCN(CCCS(=O)(=O)O)c1ccc(N=O)c(O)c1
InChIInChI=1S/C12H18N2O5S/c1-2-6-14(7-3-8-20(17,18)19)10-4-5-11(13-16)12(15)9-10/h4-5,9,15H,2-3,6-8H2,1H3,(H,17,18,19)
InChIKeyFNTOMPCYJCXKDL-UHFFFAOYSA-N
XLogP2.28
TPSA107.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 52.28
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 3-(3-hydroxy-4-nitroso-N-propylanilino)propane-1-sulfonic acid?
The IUPAC name of 3-(3-hydroxy-4-nitroso-N-propylanilino)propane-1-sulfonic acid (CID 3935797) is 3-(3-hydroxy-4-nitroso-N-propylanilino)propane-1-sulfonic acid.
What is the SMILES notation for 3-(3-hydroxy-4-nitroso-N-propylanilino)propane-1-sulfonic acid?
The canonical SMILES for 3-(3-hydroxy-4-nitroso-N-propylanilino)propane-1-sulfonic acid is CCCN(CCCS(=O)(=O)O)c1ccc(N=O)c(O)c1.
What is the InChIKey of 3-(3-hydroxy-4-nitroso-N-propylanilino)propane-1-sulfonic acid?
The InChIKey is FNTOMPCYJCXKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5S/c1-2-6-14(7-3-8-20(17,18)19)10-4-5-11(13-16)12(15)9-10/h4-5,9,15H,2-3,6-8H2,1H3,(H,17,18,19).
What are the key properties of 3-(3-hydroxy-4-nitroso-N-propylanilino)propane-1-sulfonic acid?
3-(3-hydroxy-4-nitroso-N-propylanilino)propane-1-sulfonic acid has a molecular weight of 302.35 g/mol, XLogP of 2.28, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxy-4-nitroso-N-propylanilino)propane-1-sulfonic acid is sourced from PubChem (CID 3935797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).