4-(4-aminophenyl)but-3-ynoic acid

C10H9NO2 — CID 67843396

IUPAC4-(4-aminophenyl)but-3-ynoic acid
SMILESNc1ccc(C#CCC(=O)O)cc1
InChIInChI=1S/C10H9NO2/c11-9-6-4-8(5-7-9)2-1-3-10(12)13/h4-7H,3,11H2,(H,12,13)
InChIKeyCSWHGWJCRXDNLS-UHFFFAOYSA-N
MW175.19 g/mol
LogP1.10
Rot. Bonds1

About 4-(4-aminophenyl)but-3-ynoic acid

4-(4-aminophenyl)but-3-ynoic acid (PubChem CID 67843396) has the molecular formula C10H9NO2 and a molecular weight of 175.19 g/mol. Its IUPAC name is 4-(4-aminophenyl)but-3-ynoic acid.

Molecular Properties

Compound Name4-(4-aminophenyl)but-3-ynoic acid
PubChem CID67843396
Molecular FormulaC10H9NO2
Molecular Weight175.19 g/mol
Exact Mass175.06
IUPAC Name4-(4-aminophenyl)but-3-ynoic acid
SMILESNc1ccc(C#CCC(=O)O)cc1
InChIInChI=1S/C10H9NO2/c11-9-6-4-8(5-7-9)2-1-3-10(12)13/h4-7H,3,11H2,(H,12,13)
InChIKeyCSWHGWJCRXDNLS-UHFFFAOYSA-N
XLogP1.10
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-aminophenyl)but-3-ynoic acid?
The IUPAC name of 4-(4-aminophenyl)but-3-ynoic acid (CID 67843396) is 4-(4-aminophenyl)but-3-ynoic acid.
What is the SMILES notation for 4-(4-aminophenyl)but-3-ynoic acid?
The canonical SMILES for 4-(4-aminophenyl)but-3-ynoic acid is Nc1ccc(C#CCC(=O)O)cc1.
What is the InChIKey of 4-(4-aminophenyl)but-3-ynoic acid?
The InChIKey is CSWHGWJCRXDNLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2/c11-9-6-4-8(5-7-9)2-1-3-10(12)13/h4-7H,3,11H2,(H,12,13).
What are the key properties of 4-(4-aminophenyl)but-3-ynoic acid?
4-(4-aminophenyl)but-3-ynoic acid has a molecular weight of 175.19 g/mol, XLogP of 1.10, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminophenyl)but-3-ynoic acid is sourced from PubChem (CID 67843396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).