2-[2-(3-bromo-5-nitrophenyl)ethynyl]pyridine

C13H7BrN2O2 — CID 54583366

IUPAC2-[2-(3-bromo-5-nitrophenyl)ethynyl]pyridine
SMILESO=[N+]([O-])c1cc(Br)cc(C#Cc2ccccn2)c1
InChIInChI=1S/C13H7BrN2O2/c14-11-7-10(8-13(9-11)16(17)18)4-5-12-3-1-2-6-15-12/h1-3,6-9H
InChIKeyYVVSESNPDYPGBD-UHFFFAOYSA-N
MW303.12 g/mol
LogP3.15
Rot. Bonds1

About 2-[2-(3-bromo-5-nitrophenyl)ethynyl]pyridine

2-[2-(3-bromo-5-nitrophenyl)ethynyl]pyridine (PubChem CID 54583366) has the molecular formula C13H7BrN2O2 and a molecular weight of 303.12 g/mol. Its IUPAC name is 2-[2-(3-bromo-5-nitrophenyl)ethynyl]pyridine.

Molecular Properties

Compound Name2-[2-(3-bromo-5-nitrophenyl)ethynyl]pyridine
PubChem CID54583366
Molecular FormulaC13H7BrN2O2
Molecular Weight303.12 g/mol
Exact Mass301.97
IUPAC Name2-[2-(3-bromo-5-nitrophenyl)ethynyl]pyridine
SMILESO=[N+]([O-])c1cc(Br)cc(C#Cc2ccccn2)c1
InChIInChI=1S/C13H7BrN2O2/c14-11-7-10(8-13(9-11)16(17)18)4-5-12-3-1-2-6-15-12/h1-3,6-9H
InChIKeyYVVSESNPDYPGBD-UHFFFAOYSA-N
XLogP3.15
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.12
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-(3-bromo-5-nitrophenyl)ethynyl]pyridine?
The IUPAC name of 2-[2-(3-bromo-5-nitrophenyl)ethynyl]pyridine (CID 54583366) is 2-[2-(3-bromo-5-nitrophenyl)ethynyl]pyridine.
What is the SMILES notation for 2-[2-(3-bromo-5-nitrophenyl)ethynyl]pyridine?
The canonical SMILES for 2-[2-(3-bromo-5-nitrophenyl)ethynyl]pyridine is O=[N+]([O-])c1cc(Br)cc(C#Cc2ccccn2)c1.
What is the InChIKey of 2-[2-(3-bromo-5-nitrophenyl)ethynyl]pyridine?
The InChIKey is YVVSESNPDYPGBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrN2O2/c14-11-7-10(8-13(9-11)16(17)18)4-5-12-3-1-2-6-15-12/h1-3,6-9H.
What are the key properties of 2-[2-(3-bromo-5-nitrophenyl)ethynyl]pyridine?
2-[2-(3-bromo-5-nitrophenyl)ethynyl]pyridine has a molecular weight of 303.12 g/mol, XLogP of 3.15, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromo-5-nitrophenyl)ethynyl]pyridine is sourced from PubChem (CID 54583366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).