2-(1,5-dicyanohexa-1,4-dienyl)propanedioic acid

C11H10N2O4 — CID 54308436

IUPAC2-(1,5-dicyanohexa-1,4-dienyl)propanedioic acid
SMILESCC(C#N)=CCC=C(C#N)C(C(=O)O)C(=O)O
InChIInChI=1S/C11H10N2O4/c1-7(5-12)3-2-4-8(6-13)9(10(14)15)11(16)17/h3-4,9H,2H2,1H3,(H,14,15)(H,16,17)
InChIKeySJEHGVIZHBSJQD-UHFFFAOYSA-N
MW234.21 g/mol
LogP1.08
Rot. Bonds5

About 2-(1,5-dicyanohexa-1,4-dienyl)propanedioic acid

2-(1,5-dicyanohexa-1,4-dienyl)propanedioic acid (PubChem CID 54308436) has the molecular formula C11H10N2O4 and a molecular weight of 234.21 g/mol. Its IUPAC name is 2-(1,5-dicyanohexa-1,4-dienyl)propanedioic acid.

Molecular Properties

Compound Name2-(1,5-dicyanohexa-1,4-dienyl)propanedioic acid
PubChem CID54308436
Molecular FormulaC11H10N2O4
Molecular Weight234.21 g/mol
Exact Mass234.06
IUPAC Name2-(1,5-dicyanohexa-1,4-dienyl)propanedioic acid
SMILESCC(C#N)=CCC=C(C#N)C(C(=O)O)C(=O)O
InChIInChI=1S/C11H10N2O4/c1-7(5-12)3-2-4-8(6-13)9(10(14)15)11(16)17/h3-4,9H,2H2,1H3,(H,14,15)(H,16,17)
InChIKeySJEHGVIZHBSJQD-UHFFFAOYSA-N
XLogP1.08
TPSA122.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.21
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,5-dicyanohexa-1,4-dienyl)propanedioic acid?
The IUPAC name of 2-(1,5-dicyanohexa-1,4-dienyl)propanedioic acid (CID 54308436) is 2-(1,5-dicyanohexa-1,4-dienyl)propanedioic acid.
What is the SMILES notation for 2-(1,5-dicyanohexa-1,4-dienyl)propanedioic acid?
The canonical SMILES for 2-(1,5-dicyanohexa-1,4-dienyl)propanedioic acid is CC(C#N)=CCC=C(C#N)C(C(=O)O)C(=O)O.
What is the InChIKey of 2-(1,5-dicyanohexa-1,4-dienyl)propanedioic acid?
The InChIKey is SJEHGVIZHBSJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O4/c1-7(5-12)3-2-4-8(6-13)9(10(14)15)11(16)17/h3-4,9H,2H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-(1,5-dicyanohexa-1,4-dienyl)propanedioic acid?
2-(1,5-dicyanohexa-1,4-dienyl)propanedioic acid has a molecular weight of 234.21 g/mol, XLogP of 1.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,5-dicyanohexa-1,4-dienyl)propanedioic acid is sourced from PubChem (CID 54308436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).