5-bromo-2-ethynylaniline

C8H6BrN — CID 55265354

IUPAC5-bromo-2-ethynylaniline
SMILESC#Cc1ccc(Br)cc1N
InChIInChI=1S/C8H6BrN/c1-2-6-3-4-7(9)5-8(6)10/h1,3-5H,10H2
InChIKeyPWVGVGXHWXWWMY-UHFFFAOYSA-N
MW196.05 g/mol
LogP2.01
Rot. Bonds

About 5-bromo-2-ethynylaniline

5-bromo-2-ethynylaniline (PubChem CID 55265354) has the molecular formula C8H6BrN and a molecular weight of 196.05 g/mol. Its IUPAC name is 5-bromo-2-ethynylaniline.

Molecular Properties

Compound Name5-bromo-2-ethynylaniline
PubChem CID55265354
Molecular FormulaC8H6BrN
Molecular Weight196.05 g/mol
Exact Mass194.97
IUPAC Name5-bromo-2-ethynylaniline
SMILESC#Cc1ccc(Br)cc1N
InChIInChI=1S/C8H6BrN/c1-2-6-3-4-7(9)5-8(6)10/h1,3-5H,10H2
InChIKeyPWVGVGXHWXWWMY-UHFFFAOYSA-N
XLogP2.01
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.05
LogP ≤ 52.01
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 5-bromo-2-ethynylaniline?
The IUPAC name of 5-bromo-2-ethynylaniline (CID 55265354) is 5-bromo-2-ethynylaniline.
What is the SMILES notation for 5-bromo-2-ethynylaniline?
The canonical SMILES for 5-bromo-2-ethynylaniline is C#Cc1ccc(Br)cc1N.
What is the InChIKey of 5-bromo-2-ethynylaniline?
The InChIKey is PWVGVGXHWXWWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrN/c1-2-6-3-4-7(9)5-8(6)10/h1,3-5H,10H2.
What are the key properties of 5-bromo-2-ethynylaniline?
5-bromo-2-ethynylaniline has a molecular weight of 196.05 g/mol, XLogP of 2.01, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-ethynylaniline is sourced from PubChem (CID 55265354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).