2-(4-ethynylanilino)acetic acid

C10H9NO2 — CID 165458363

IUPAC2-(4-ethynylanilino)acetic acid
SMILESC#Cc1ccc(NCC(=O)O)cc1
InChIInChI=1S/C10H9NO2/c1-2-8-3-5-9(6-4-8)11-7-10(12)13/h1,3-6,11H,7H2,(H,12,13)
InChIKeyDRMREHMNZMUZAQ-UHFFFAOYSA-N
MW175.19 g/mol
LogP1.16
Rot. Bonds3

About 2-(4-ethynylanilino)acetic acid

2-(4-ethynylanilino)acetic acid (PubChem CID 165458363) has the molecular formula C10H9NO2 and a molecular weight of 175.19 g/mol. Its IUPAC name is 2-(4-ethynylanilino)acetic acid.

Molecular Properties

Compound Name2-(4-ethynylanilino)acetic acid
PubChem CID165458363
Molecular FormulaC10H9NO2
Molecular Weight175.19 g/mol
Exact Mass175.06
IUPAC Name2-(4-ethynylanilino)acetic acid
SMILESC#Cc1ccc(NCC(=O)O)cc1
InChIInChI=1S/C10H9NO2/c1-2-8-3-5-9(6-4-8)11-7-10(12)13/h1,3-6,11H,7H2,(H,12,13)
InChIKeyDRMREHMNZMUZAQ-UHFFFAOYSA-N
XLogP1.16
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(4-ethynylanilino)acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

azane;2-(4-hydroxyanilino)acetic acid
CID 70465187
2-(4-bromoanilino)acetic acid
CID 6917281
2-anilinoacetic acid;hydrazine
CID 67393863
2-(4-formylanilino)acetic acid
CID 21163243
potassium;sodium;2-anilinoacetic acid;hydride
CID 174390322
2-[4-(dimethylamino)anilino]acetic acid
CID 28744032
2-(4-isocyanoanilino)acetic acid
CID 59288116
2-anilinoacetic acid;formic acid
CID 174518720
2-(4-propoxyanilino)acetic acid
CID 15310375
2-bromo-N-(4-ethynylphenyl)acetamide
CID 147225223
2-[4-(diethylamino)anilino]acetic acid;dihydrochloride
CID 131880910
2-(4-propan-2-yloxyanilino)acetic acid
CID 28969819

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethynylanilino)acetic acid?
The IUPAC name of 2-(4-ethynylanilino)acetic acid (CID 165458363) is 2-(4-ethynylanilino)acetic acid.
What is the SMILES notation for 2-(4-ethynylanilino)acetic acid?
The canonical SMILES for 2-(4-ethynylanilino)acetic acid is C#Cc1ccc(NCC(=O)O)cc1.
What is the InChIKey of 2-(4-ethynylanilino)acetic acid?
The InChIKey is DRMREHMNZMUZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2/c1-2-8-3-5-9(6-4-8)11-7-10(12)13/h1,3-6,11H,7H2,(H,12,13).
What are the key properties of 2-(4-ethynylanilino)acetic acid?
2-(4-ethynylanilino)acetic acid has a molecular weight of 175.19 g/mol, XLogP of 1.16, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethynylanilino)acetic acid is sourced from PubChem (CID 165458363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).