2-ethynylaniline

C8H7N — CID 4153905

IUPAC2-ethynylaniline
SMILESC#Cc1ccccc1N
InChIInChI=1S/C8H7N/c1-2-7-5-3-4-6-8(7)9/h1,3-6H,9H2
InChIKeyALQPJHSFIXARGX-UHFFFAOYSA-N
MW117.15 g/mol
LogP1.25
Rot. Bonds

About 2-ethynylaniline

2-ethynylaniline (PubChem CID 4153905) has the molecular formula C8H7N and a molecular weight of 117.15 g/mol. Its IUPAC name is 2-ethynylaniline.

Molecular Properties

Compound Name2-ethynylaniline
PubChem CID4153905
Molecular FormulaC8H7N
Molecular Weight117.15 g/mol
Exact Mass117.06
IUPAC Name2-ethynylaniline
SMILESC#Cc1ccccc1N
InChIInChI=1S/C8H7N/c1-2-7-5-3-4-6-8(7)9/h1,3-6H,9H2
InChIKeyALQPJHSFIXARGX-UHFFFAOYSA-N
XLogP1.25
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.15
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-ethynylaniline?
The IUPAC name of 2-ethynylaniline (CID 4153905) is 2-ethynylaniline.
What is the SMILES notation for 2-ethynylaniline?
The canonical SMILES for 2-ethynylaniline is C#Cc1ccccc1N.
What is the InChIKey of 2-ethynylaniline?
The InChIKey is ALQPJHSFIXARGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N/c1-2-7-5-3-4-6-8(7)9/h1,3-6H,9H2.
What are the key properties of 2-ethynylaniline?
2-ethynylaniline has a molecular weight of 117.15 g/mol, XLogP of 1.25, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynylaniline is sourced from PubChem (CID 4153905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).