2-(6-aminobenzotriazol-1-yl)acetic acid

C8H8N4O2 — CID 83681383

IUPAC2-(6-aminobenzotriazol-1-yl)acetic acid
SMILESNc1ccc2nnn(CC(=O)O)c2c1
InChIInChI=1S/C8H8N4O2/c9-5-1-2-6-7(3-5)12(11-10-6)4-8(13)14/h1-3H,4,9H2,(H,13,14)
InChIKeyOTKRZMQXVNBQPT-UHFFFAOYSA-N
MW192.18 g/mol
LogP0.10
Rot. Bonds2

About 2-(6-aminobenzotriazol-1-yl)acetic acid

2-(6-aminobenzotriazol-1-yl)acetic acid (PubChem CID 83681383) has the molecular formula C8H8N4O2 and a molecular weight of 192.18 g/mol. Its IUPAC name is 2-(6-aminobenzotriazol-1-yl)acetic acid.

Molecular Properties

Compound Name2-(6-aminobenzotriazol-1-yl)acetic acid
PubChem CID83681383
Molecular FormulaC8H8N4O2
Molecular Weight192.18 g/mol
Exact Mass192.06
IUPAC Name2-(6-aminobenzotriazol-1-yl)acetic acid
SMILESNc1ccc2nnn(CC(=O)O)c2c1
InChIInChI=1S/C8H8N4O2/c9-5-1-2-6-7(3-5)12(11-10-6)4-8(13)14/h1-3H,4,9H2,(H,13,14)
InChIKeyOTKRZMQXVNBQPT-UHFFFAOYSA-N
XLogP0.10
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.18
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(6-aminobenzotriazol-1-yl)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

Frequently Asked Questions

What is the IUPAC name of 2-(6-aminobenzotriazol-1-yl)acetic acid?
The IUPAC name of 2-(6-aminobenzotriazol-1-yl)acetic acid (CID 83681383) is 2-(6-aminobenzotriazol-1-yl)acetic acid.
What is the SMILES notation for 2-(6-aminobenzotriazol-1-yl)acetic acid?
The canonical SMILES for 2-(6-aminobenzotriazol-1-yl)acetic acid is Nc1ccc2nnn(CC(=O)O)c2c1.
What is the InChIKey of 2-(6-aminobenzotriazol-1-yl)acetic acid?
The InChIKey is OTKRZMQXVNBQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4O2/c9-5-1-2-6-7(3-5)12(11-10-6)4-8(13)14/h1-3H,4,9H2,(H,13,14).
What are the key properties of 2-(6-aminobenzotriazol-1-yl)acetic acid?
2-(6-aminobenzotriazol-1-yl)acetic acid has a molecular weight of 192.18 g/mol, XLogP of 0.10, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-aminobenzotriazol-1-yl)acetic acid is sourced from PubChem (CID 83681383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).