3-[4-(dicyanomethylidene)-2,6-dimethyl-1-pyridinyl]benzenesulfonic acid

C16H13N3O3S — CID 89324129

IUPAC3-[4-(dicyanomethylidene)-2,6-dimethyl-1-pyridinyl]benzenesulfonic acid
SMILESCC1=CC(=C(C#N)C#N)C=C(C)N1c1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C16H13N3O3S/c1-11-6-13(14(9-17)10-18)7-12(2)19(11)15-4-3-5-16(8-15)23(20,21)22/h3-8H,1-2H3,(H,20,21,22)
InChIKeyQVNSYUQKFHRMNJ-UHFFFAOYSA-N
MW327.37 g/mol
LogP2.90
Rot. Bonds2

About 3-[4-(dicyanomethylidene)-2,6-dimethyl-1-pyridinyl]benzenesulfonic acid

3-[4-(dicyanomethylidene)-2,6-dimethyl-1-pyridinyl]benzenesulfonic acid (PubChem CID 89324129) has the molecular formula C16H13N3O3S and a molecular weight of 327.37 g/mol. Its IUPAC name is 3-[4-(dicyanomethylidene)-2,6-dimethyl-1-pyridinyl]benzenesulfonic acid.

Molecular Properties

Compound Name3-[4-(dicyanomethylidene)-2,6-dimethyl-1-pyridinyl]benzenesulfonic acid
PubChem CID89324129
Molecular FormulaC16H13N3O3S
Molecular Weight327.37 g/mol
Exact Mass327.07
IUPAC Name3-[4-(dicyanomethylidene)-2,6-dimethyl-1-pyridinyl]benzenesulfonic acid
SMILESCC1=CC(=C(C#N)C#N)C=C(C)N1c1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C16H13N3O3S/c1-11-6-13(14(9-17)10-18)7-12(2)19(11)15-4-3-5-16(8-15)23(20,21)22/h3-8H,1-2H3,(H,20,21,22)
InChIKeyQVNSYUQKFHRMNJ-UHFFFAOYSA-N
XLogP2.90
TPSA105.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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-(dicyanomethylidene)-2,6-dimethyl-1-pyridinyl]benzenesulfonic acid?
The IUPAC name of 3-[4-(dicyanomethylidene)-2,6-dimethyl-1-pyridinyl]benzenesulfonic acid (CID 89324129) is 3-[4-(dicyanomethylidene)-2,6-dimethyl-1-pyridinyl]benzenesulfonic acid.
What is the SMILES notation for 3-[4-(dicyanomethylidene)-2,6-dimethyl-1-pyridinyl]benzenesulfonic acid?
The canonical SMILES for 3-[4-(dicyanomethylidene)-2,6-dimethyl-1-pyridinyl]benzenesulfonic acid is CC1=CC(=C(C#N)C#N)C=C(C)N1c1cccc(S(=O)(=O)O)c1.
What is the InChIKey of 3-[4-(dicyanomethylidene)-2,6-dimethyl-1-pyridinyl]benzenesulfonic acid?
The InChIKey is QVNSYUQKFHRMNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3S/c1-11-6-13(14(9-17)10-18)7-12(2)19(11)15-4-3-5-16(8-15)23(20,21)22/h3-8H,1-2H3,(H,20,21,22).
What are the key properties of 3-[4-(dicyanomethylidene)-2,6-dimethyl-1-pyridinyl]benzenesulfonic acid?
3-[4-(dicyanomethylidene)-2,6-dimethyl-1-pyridinyl]benzenesulfonic acid has a molecular weight of 327.37 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dicyanomethylidene)-2,6-dimethyl-1-pyridinyl]benzenesulfonic acid is sourced from PubChem (CID 89324129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).