(E)-4-(4-aminophenyl)but-3-enoic acid

C10H11NO2 — CID 18403465

IUPAC(E)-4-(4-aminophenyl)but-3-enoic acid
SMILESNc1ccc(/C=C/CC(=O)O)cc1
InChIInChI=1S/C10H11NO2/c11-9-6-4-8(5-7-9)2-1-3-10(12)13/h1-2,4-7H,3,11H2,(H,12,13)/b2-1+
InChIKeySTASGOMVEYKIMI-OWOJBTEDSA-N
MW177.20 g/mol
LogP1.76
Rot. Bonds3

About (E)-4-(4-aminophenyl)but-3-enoic acid

(E)-4-(4-aminophenyl)but-3-enoic acid (PubChem CID 18403465) has the molecular formula C10H11NO2 and a molecular weight of 177.20 g/mol. Its IUPAC name is (E)-4-(4-aminophenyl)but-3-enoic acid.

Molecular Properties

Compound Name(E)-4-(4-aminophenyl)but-3-enoic acid
PubChem CID18403465
Molecular FormulaC10H11NO2
Molecular Weight177.20 g/mol
Exact Mass177.08
IUPAC Name(E)-4-(4-aminophenyl)but-3-enoic acid
SMILESNc1ccc(/C=C/CC(=O)O)cc1
InChIInChI=1S/C10H11NO2/c11-9-6-4-8(5-7-9)2-1-3-10(12)13/h1-2,4-7H,3,11H2,(H,12,13)/b2-1+
InChIKeySTASGOMVEYKIMI-OWOJBTEDSA-N
XLogP1.76
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-aminophenyl)but-3-enoic acid?
The IUPAC name of (E)-4-(4-aminophenyl)but-3-enoic acid (CID 18403465) is (E)-4-(4-aminophenyl)but-3-enoic acid.
What is the SMILES notation for (E)-4-(4-aminophenyl)but-3-enoic acid?
The canonical SMILES for (E)-4-(4-aminophenyl)but-3-enoic acid is Nc1ccc(/C=C/CC(=O)O)cc1.
What is the InChIKey of (E)-4-(4-aminophenyl)but-3-enoic acid?
The InChIKey is STASGOMVEYKIMI-OWOJBTEDSA-N. The full InChI is InChI=1S/C10H11NO2/c11-9-6-4-8(5-7-9)2-1-3-10(12)13/h1-2,4-7H,3,11H2,(H,12,13)/b2-1+.
What are the key properties of (E)-4-(4-aminophenyl)but-3-enoic acid?
(E)-4-(4-aminophenyl)but-3-enoic acid has a molecular weight of 177.20 g/mol, XLogP of 1.76, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-aminophenyl)but-3-enoic acid is sourced from PubChem (CID 18403465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).