3-(5-bromo-3-pyridinyl)aniline

C11H9BrN2 — CID 23298104

IUPAC3-(5-bromo-3-pyridinyl)aniline
SMILESNc1cccc(-c2cncc(Br)c2)c1
InChIInChI=1S/C11H9BrN2/c12-10-4-9(6-14-7-10)8-2-1-3-11(13)5-8/h1-7H,13H2
InChIKeyABRCHWILEITTFZ-UHFFFAOYSA-N
MW249.11 g/mol
LogP3.09
Rot. Bonds1

About 3-(5-bromo-3-pyridinyl)aniline

3-(5-bromo-3-pyridinyl)aniline (PubChem CID 23298104) has the molecular formula C11H9BrN2 and a molecular weight of 249.11 g/mol. Its IUPAC name is 3-(5-bromo-3-pyridinyl)aniline.

Molecular Properties

Compound Name3-(5-bromo-3-pyridinyl)aniline
PubChem CID23298104
Molecular FormulaC11H9BrN2
Molecular Weight249.11 g/mol
Exact Mass247.99
IUPAC Name3-(5-bromo-3-pyridinyl)aniline
SMILESNc1cccc(-c2cncc(Br)c2)c1
InChIInChI=1S/C11H9BrN2/c12-10-4-9(6-14-7-10)8-2-1-3-11(13)5-8/h1-7H,13H2
InChIKeyABRCHWILEITTFZ-UHFFFAOYSA-N
XLogP3.09
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.11
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-3-pyridinyl)aniline?
The IUPAC name of 3-(5-bromo-3-pyridinyl)aniline (CID 23298104) is 3-(5-bromo-3-pyridinyl)aniline.
What is the SMILES notation for 3-(5-bromo-3-pyridinyl)aniline?
The canonical SMILES for 3-(5-bromo-3-pyridinyl)aniline is Nc1cccc(-c2cncc(Br)c2)c1.
What is the InChIKey of 3-(5-bromo-3-pyridinyl)aniline?
The InChIKey is ABRCHWILEITTFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2/c12-10-4-9(6-14-7-10)8-2-1-3-11(13)5-8/h1-7H,13H2.
What are the key properties of 3-(5-bromo-3-pyridinyl)aniline?
3-(5-bromo-3-pyridinyl)aniline has a molecular weight of 249.11 g/mol, XLogP of 3.09, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-3-pyridinyl)aniline is sourced from PubChem (CID 23298104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).