4-[(E)-2-cyanoethenyl]benzoic acid

C10H7NO2 — CID 6180381

IUPAC4-[(E)-2-cyanoethenyl]benzoic acid
SMILESN#C/C=C/c1ccc(C(=O)O)cc1
InChIInChI=1S/C10H7NO2/c11-7-1-2-8-3-5-9(6-4-8)10(12)13/h1-6H,(H,12,13)/b2-1+
InChIKeyBAWSWEWUJBUEDV-OWOJBTEDSA-N
MW173.17 g/mol
LogP1.92
Rot. Bonds2

About 4-[(E)-2-cyanoethenyl]benzoic acid

4-[(E)-2-cyanoethenyl]benzoic acid (PubChem CID 6180381) has the molecular formula C10H7NO2 and a molecular weight of 173.17 g/mol. Its IUPAC name is 4-[(E)-2-cyanoethenyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-2-cyanoethenyl]benzoic acid
PubChem CID6180381
Molecular FormulaC10H7NO2
Molecular Weight173.17 g/mol
Exact Mass173.05
IUPAC Name4-[(E)-2-cyanoethenyl]benzoic acid
SMILESN#C/C=C/c1ccc(C(=O)O)cc1
InChIInChI=1S/C10H7NO2/c11-7-1-2-8-3-5-9(6-4-8)10(12)13/h1-6H,(H,12,13)/b2-1+
InChIKeyBAWSWEWUJBUEDV-OWOJBTEDSA-N
XLogP1.92
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-cyanoethenyl]benzoic acid?
The IUPAC name of 4-[(E)-2-cyanoethenyl]benzoic acid (CID 6180381) is 4-[(E)-2-cyanoethenyl]benzoic acid.
What is the SMILES notation for 4-[(E)-2-cyanoethenyl]benzoic acid?
The canonical SMILES for 4-[(E)-2-cyanoethenyl]benzoic acid is N#C/C=C/c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(E)-2-cyanoethenyl]benzoic acid?
The InChIKey is BAWSWEWUJBUEDV-OWOJBTEDSA-N. The full InChI is InChI=1S/C10H7NO2/c11-7-1-2-8-3-5-9(6-4-8)10(12)13/h1-6H,(H,12,13)/b2-1+.
What are the key properties of 4-[(E)-2-cyanoethenyl]benzoic acid?
4-[(E)-2-cyanoethenyl]benzoic acid has a molecular weight of 173.17 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-cyanoethenyl]benzoic acid is sourced from PubChem (CID 6180381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).