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

C15H11N3 — CID 21048651

IUPAC2-[2-(2H-indazol-3-yl)ethynyl]aniline
SMILESNc1ccccc1C#Cc1[nH]nc2ccccc12
InChIInChI=1S/C15H11N3/c16-13-7-3-1-5-11(13)9-10-15-12-6-2-4-8-14(12)17-18-15/h1-8H,16H2,(H,17,18)
InChIKeyMMBGCGZKLJHHNW-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.54
Rot. Bonds

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

2-[2-(2H-indazol-3-yl)ethynyl]aniline (PubChem CID 21048651) has the molecular formula C15H11N3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 2-[2-(2H-indazol-3-yl)ethynyl]aniline.

Molecular Properties

Compound Name2-[2-(2H-indazol-3-yl)ethynyl]aniline
PubChem CID21048651
Molecular FormulaC15H11N3
Molecular Weight233.27 g/mol
Exact Mass233.10
IUPAC Name2-[2-(2H-indazol-3-yl)ethynyl]aniline
SMILESNc1ccccc1C#Cc1[nH]nc2ccccc12
InChIInChI=1S/C15H11N3/c16-13-7-3-1-5-11(13)9-10-15-12-6-2-4-8-14(12)17-18-15/h1-8H,16H2,(H,17,18)
InChIKeyMMBGCGZKLJHHNW-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 2-[2-(2H-indazol-3-yl)ethynyl]aniline?
The IUPAC name of 2-[2-(2H-indazol-3-yl)ethynyl]aniline (CID 21048651) is 2-[2-(2H-indazol-3-yl)ethynyl]aniline.
What is the SMILES notation for 2-[2-(2H-indazol-3-yl)ethynyl]aniline?
The canonical SMILES for 2-[2-(2H-indazol-3-yl)ethynyl]aniline is Nc1ccccc1C#Cc1[nH]nc2ccccc12.
What is the InChIKey of 2-[2-(2H-indazol-3-yl)ethynyl]aniline?
The InChIKey is MMBGCGZKLJHHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3/c16-13-7-3-1-5-11(13)9-10-15-12-6-2-4-8-14(12)17-18-15/h1-8H,16H2,(H,17,18).
What are the key properties of 2-[2-(2H-indazol-3-yl)ethynyl]aniline?
2-[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 2-[2-(2H-indazol-3-yl)ethynyl]aniline is sourced from PubChem (CID 21048651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).