3-[4-(4-nitrocyclohexa-1,3-dien-1-yl)piperazin-1-yl]propane-1-sulfonic acid

C13H21N3O5S — CID 143275267

IUPAC3-[4-(4-nitrocyclohexa-1,3-dien-1-yl)piperazin-1-yl]propane-1-sulfonic acid
SMILESO=[N+]([O-])C1=CC=C(N2CCN(CCCS(=O)(=O)O)CC2)CC1
InChIInChI=1S/C13H21N3O5S/c17-16(18)13-4-2-12(3-5-13)15-9-7-14(8-10-15)6-1-11-22(19,20)21/h2,4H,1,3,5-11H2,(H,19,20,21)
InChIKeyAUSYLBMKEDWUGH-UHFFFAOYSA-N
MW331.39 g/mol
LogP0.72
Rot. Bonds6

About 3-[4-(4-nitrocyclohexa-1,3-dien-1-yl)piperazin-1-yl]propane-1-sulfonic acid

3-[4-(4-nitrocyclohexa-1,3-dien-1-yl)piperazin-1-yl]propane-1-sulfonic acid (PubChem CID 143275267) has the molecular formula C13H21N3O5S and a molecular weight of 331.39 g/mol. Its IUPAC name is 3-[4-(4-nitrocyclohexa-1,3-dien-1-yl)piperazin-1-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[4-(4-nitrocyclohexa-1,3-dien-1-yl)piperazin-1-yl]propane-1-sulfonic acid
PubChem CID143275267
Molecular FormulaC13H21N3O5S
Molecular Weight331.39 g/mol
Exact Mass331.12
IUPAC Name3-[4-(4-nitrocyclohexa-1,3-dien-1-yl)piperazin-1-yl]propane-1-sulfonic acid
SMILESO=[N+]([O-])C1=CC=C(N2CCN(CCCS(=O)(=O)O)CC2)CC1
InChIInChI=1S/C13H21N3O5S/c17-16(18)13-4-2-12(3-5-13)15-9-7-14(8-10-15)6-1-11-22(19,20)21/h2,4H,1,3,5-11H2,(H,19,20,21)
InChIKeyAUSYLBMKEDWUGH-UHFFFAOYSA-N
XLogP0.72
TPSA103.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-nitrocyclohexa-1,3-dien-1-yl)piperazin-1-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[4-(4-nitrocyclohexa-1,3-dien-1-yl)piperazin-1-yl]propane-1-sulfonic acid (CID 143275267) is 3-[4-(4-nitrocyclohexa-1,3-dien-1-yl)piperazin-1-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[4-(4-nitrocyclohexa-1,3-dien-1-yl)piperazin-1-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[4-(4-nitrocyclohexa-1,3-dien-1-yl)piperazin-1-yl]propane-1-sulfonic acid is O=[N+]([O-])C1=CC=C(N2CCN(CCCS(=O)(=O)O)CC2)CC1.
What is the InChIKey of 3-[4-(4-nitrocyclohexa-1,3-dien-1-yl)piperazin-1-yl]propane-1-sulfonic acid?
The InChIKey is AUSYLBMKEDWUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O5S/c17-16(18)13-4-2-12(3-5-13)15-9-7-14(8-10-15)6-1-11-22(19,20)21/h2,4H,1,3,5-11H2,(H,19,20,21).
What are the key properties of 3-[4-(4-nitrocyclohexa-1,3-dien-1-yl)piperazin-1-yl]propane-1-sulfonic acid?
3-[4-(4-nitrocyclohexa-1,3-dien-1-yl)piperazin-1-yl]propane-1-sulfonic acid has a molecular weight of 331.39 g/mol, XLogP of 0.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-nitrocyclohexa-1,3-dien-1-yl)piperazin-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 143275267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).