5-bromo-2-(2-phenylethynyl)aniline

C14H10BrN — CID 42642747

IUPAC5-bromo-2-(2-phenylethynyl)aniline
SMILESNc1cc(Br)ccc1C#Cc1ccccc1
InChIInChI=1S/C14H10BrN/c15-13-9-8-12(14(16)10-13)7-6-11-4-2-1-3-5-11/h1-5,8-10H,16H2
InChIKeyPQBQDFHFMPLKJX-UHFFFAOYSA-N
MW272.15 g/mol
LogP3.43
Rot. Bonds

About 5-bromo-2-(2-phenylethynyl)aniline

5-bromo-2-(2-phenylethynyl)aniline (PubChem CID 42642747) has the molecular formula C14H10BrN and a molecular weight of 272.15 g/mol. Its IUPAC name is 5-bromo-2-(2-phenylethynyl)aniline.

Molecular Properties

Compound Name5-bromo-2-(2-phenylethynyl)aniline
PubChem CID42642747
Molecular FormulaC14H10BrN
Molecular Weight272.15 g/mol
Exact Mass271.00
IUPAC Name5-bromo-2-(2-phenylethynyl)aniline
SMILESNc1cc(Br)ccc1C#Cc1ccccc1
InChIInChI=1S/C14H10BrN/c15-13-9-8-12(14(16)10-13)7-6-11-4-2-1-3-5-11/h1-5,8-10H,16H2
InChIKeyPQBQDFHFMPLKJX-UHFFFAOYSA-N
XLogP3.43
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.15
LogP ≤ 53.43
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-(2-phenylethynyl)aniline?
The IUPAC name of 5-bromo-2-(2-phenylethynyl)aniline (CID 42642747) is 5-bromo-2-(2-phenylethynyl)aniline.
What is the SMILES notation for 5-bromo-2-(2-phenylethynyl)aniline?
The canonical SMILES for 5-bromo-2-(2-phenylethynyl)aniline is Nc1cc(Br)ccc1C#Cc1ccccc1.
What is the InChIKey of 5-bromo-2-(2-phenylethynyl)aniline?
The InChIKey is PQBQDFHFMPLKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrN/c15-13-9-8-12(14(16)10-13)7-6-11-4-2-1-3-5-11/h1-5,8-10H,16H2.
What are the key properties of 5-bromo-2-(2-phenylethynyl)aniline?
5-bromo-2-(2-phenylethynyl)aniline has a molecular weight of 272.15 g/mol, XLogP of 3.43, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2-phenylethynyl)aniline is sourced from PubChem (CID 42642747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).