4-[2-(2H-indazol-3-yl)ethynyl]aniline

C15H11N3 — CID 42606078

IUPAC4-[2-(2H-indazol-3-yl)ethynyl]aniline
SMILESNc1ccc(C#Cc2[nH]nc3ccccc23)cc1
InChIInChI=1S/C15H11N3/c16-12-8-5-11(6-9-12)7-10-15-13-3-1-2-4-14(13)17-18-15/h1-6,8-9H,16H2,(H,17,18)
InChIKeyAIAQIHMLOXYLOD-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.54
Rot. Bonds

About 4-[2-(2H-indazol-3-yl)ethynyl]aniline

4-[2-(2H-indazol-3-yl)ethynyl]aniline (PubChem CID 42606078) has the molecular formula C15H11N3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 4-[2-(2H-indazol-3-yl)ethynyl]aniline.

Molecular Properties

Compound Name4-[2-(2H-indazol-3-yl)ethynyl]aniline
PubChem CID42606078
Molecular FormulaC15H11N3
Molecular Weight233.27 g/mol
Exact Mass233.10
IUPAC Name4-[2-(2H-indazol-3-yl)ethynyl]aniline
SMILESNc1ccc(C#Cc2[nH]nc3ccccc23)cc1
InChIInChI=1S/C15H11N3/c16-12-8-5-11(6-9-12)7-10-15-13-3-1-2-4-14(13)17-18-15/h1-6,8-9H,16H2,(H,17,18)
InChIKeyAIAQIHMLOXYLOD-UHFFFAOYSA-N
XLogP2.54
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.54
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-[2-(2H-indazol-3-yl)ethynyl]aniline?
The IUPAC name of 4-[2-(2H-indazol-3-yl)ethynyl]aniline (CID 42606078) is 4-[2-(2H-indazol-3-yl)ethynyl]aniline.
What is the SMILES notation for 4-[2-(2H-indazol-3-yl)ethynyl]aniline?
The canonical SMILES for 4-[2-(2H-indazol-3-yl)ethynyl]aniline is Nc1ccc(C#Cc2[nH]nc3ccccc23)cc1.
What is the InChIKey of 4-[2-(2H-indazol-3-yl)ethynyl]aniline?
The InChIKey is AIAQIHMLOXYLOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3/c16-12-8-5-11(6-9-12)7-10-15-13-3-1-2-4-14(13)17-18-15/h1-6,8-9H,16H2,(H,17,18).
What are the key properties of 4-[2-(2H-indazol-3-yl)ethynyl]aniline?
4-[2-(2H-indazol-3-yl)ethynyl]aniline has a molecular weight of 233.27 g/mol, XLogP of 2.54, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2H-indazol-3-yl)ethynyl]aniline is sourced from PubChem (CID 42606078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).