4-(2,2-dicyanoethenyl)benzoic acid

C11H6N2O2 — CID 5328784

IUPAC4-(2,2-dicyanoethenyl)benzoic acid
SMILESN#CC(C#N)=Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C11H6N2O2/c12-6-9(7-13)5-8-1-3-10(4-2-8)11(14)15/h1-5H,(H,14,15)
InChIKeyKWXWJXVSQZFADE-UHFFFAOYSA-N
MW198.18 g/mol
LogP1.82
Rot. Bonds2

About 4-(2,2-dicyanoethenyl)benzoic acid

4-(2,2-dicyanoethenyl)benzoic acid (PubChem CID 5328784) has the molecular formula C11H6N2O2 and a molecular weight of 198.18 g/mol. Its IUPAC name is 4-(2,2-dicyanoethenyl)benzoic acid.

Molecular Properties

Compound Name4-(2,2-dicyanoethenyl)benzoic acid
PubChem CID5328784
Molecular FormulaC11H6N2O2
Molecular Weight198.18 g/mol
Exact Mass198.04
IUPAC Name4-(2,2-dicyanoethenyl)benzoic acid
SMILESN#CC(C#N)=Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C11H6N2O2/c12-6-9(7-13)5-8-1-3-10(4-2-8)11(14)15/h1-5H,(H,14,15)
InChIKeyKWXWJXVSQZFADE-UHFFFAOYSA-N
XLogP1.82
TPSA84.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.18
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dicyanoethenyl)benzoic acid?
The IUPAC name of 4-(2,2-dicyanoethenyl)benzoic acid (CID 5328784) is 4-(2,2-dicyanoethenyl)benzoic acid.
What is the SMILES notation for 4-(2,2-dicyanoethenyl)benzoic acid?
The canonical SMILES for 4-(2,2-dicyanoethenyl)benzoic acid is N#CC(C#N)=Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(2,2-dicyanoethenyl)benzoic acid?
The InChIKey is KWXWJXVSQZFADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6N2O2/c12-6-9(7-13)5-8-1-3-10(4-2-8)11(14)15/h1-5H,(H,14,15).
What are the key properties of 4-(2,2-dicyanoethenyl)benzoic acid?
4-(2,2-dicyanoethenyl)benzoic acid has a molecular weight of 198.18 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dicyanoethenyl)benzoic acid is sourced from PubChem (CID 5328784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).