3-(4,5-dicyano-2-ethenylimidazol-1-yl)propane-1-sulfonic acid

C10H10N4O3S — CID 101442258

IUPAC3-(4,5-dicyano-2-ethenylimidazol-1-yl)propane-1-sulfonic acid
SMILESC=Cc1nc(C#N)c(C#N)n1CCCS(=O)(=O)O
InChIInChI=1S/C10H10N4O3S/c1-2-10-13-8(6-11)9(7-12)14(10)4-3-5-18(15,16)17/h2H,1,3-5H2,(H,15,16,17)
InChIKeyJIWFQMJPNHQAKD-UHFFFAOYSA-N
MW266.28 g/mol
LogP0.55
Rot. Bonds5

About 3-(4,5-dicyano-2-ethenylimidazol-1-yl)propane-1-sulfonic acid

3-(4,5-dicyano-2-ethenylimidazol-1-yl)propane-1-sulfonic acid (PubChem CID 101442258) has the molecular formula C10H10N4O3S and a molecular weight of 266.28 g/mol. Its IUPAC name is 3-(4,5-dicyano-2-ethenylimidazol-1-yl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(4,5-dicyano-2-ethenylimidazol-1-yl)propane-1-sulfonic acid
PubChem CID101442258
Molecular FormulaC10H10N4O3S
Molecular Weight266.28 g/mol
Exact Mass266.05
IUPAC Name3-(4,5-dicyano-2-ethenylimidazol-1-yl)propane-1-sulfonic acid
SMILESC=Cc1nc(C#N)c(C#N)n1CCCS(=O)(=O)O
InChIInChI=1S/C10H10N4O3S/c1-2-10-13-8(6-11)9(7-12)14(10)4-3-5-18(15,16)17/h2H,1,3-5H2,(H,15,16,17)
InChIKeyJIWFQMJPNHQAKD-UHFFFAOYSA-N
XLogP0.55
TPSA119.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.28
LogP ≤ 50.55
H-Bond Donors ≤ 51
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-(4,5-dicyano-2-ethenylimidazol-1-yl)propane-1-sulfonic acid?
The IUPAC name of 3-(4,5-dicyano-2-ethenylimidazol-1-yl)propane-1-sulfonic acid (CID 101442258) is 3-(4,5-dicyano-2-ethenylimidazol-1-yl)propane-1-sulfonic acid.
What is the SMILES notation for 3-(4,5-dicyano-2-ethenylimidazol-1-yl)propane-1-sulfonic acid?
The canonical SMILES for 3-(4,5-dicyano-2-ethenylimidazol-1-yl)propane-1-sulfonic acid is C=Cc1nc(C#N)c(C#N)n1CCCS(=O)(=O)O.
What is the InChIKey of 3-(4,5-dicyano-2-ethenylimidazol-1-yl)propane-1-sulfonic acid?
The InChIKey is JIWFQMJPNHQAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O3S/c1-2-10-13-8(6-11)9(7-12)14(10)4-3-5-18(15,16)17/h2H,1,3-5H2,(H,15,16,17).
What are the key properties of 3-(4,5-dicyano-2-ethenylimidazol-1-yl)propane-1-sulfonic acid?
3-(4,5-dicyano-2-ethenylimidazol-1-yl)propane-1-sulfonic acid has a molecular weight of 266.28 g/mol, XLogP of 0.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dicyano-2-ethenylimidazol-1-yl)propane-1-sulfonic acid is sourced from PubChem (CID 101442258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).