N-(6-bromo-2-pyridinyl)but-3-enamide

C9H9BrN2O — CID 62677588

IUPACN-(6-bromo-2-pyridinyl)but-3-enamide
SMILESC=CCC(=O)Nc1cccc(Br)n1
InChIInChI=1S/C9H9BrN2O/c1-2-4-9(13)12-8-6-3-5-7(10)11-8/h2-3,5-6H,1,4H2,(H,11,12,13)
InChIKeyJZGIJLRHWYBKNC-UHFFFAOYSA-N
MW241.09 g/mol
LogP2.36
Rot. Bonds3

About N-(6-bromo-2-pyridinyl)but-3-enamide

N-(6-bromo-2-pyridinyl)but-3-enamide (PubChem CID 62677588) has the molecular formula C9H9BrN2O and a molecular weight of 241.09 g/mol. Its IUPAC name is N-(6-bromo-2-pyridinyl)but-3-enamide.

Molecular Properties

Compound NameN-(6-bromo-2-pyridinyl)but-3-enamide
PubChem CID62677588
Molecular FormulaC9H9BrN2O
Molecular Weight241.09 g/mol
Exact Mass239.99
IUPAC NameN-(6-bromo-2-pyridinyl)but-3-enamide
SMILESC=CCC(=O)Nc1cccc(Br)n1
InChIInChI=1S/C9H9BrN2O/c1-2-4-9(13)12-8-6-3-5-7(10)11-8/h2-3,5-6H,1,4H2,(H,11,12,13)
InChIKeyJZGIJLRHWYBKNC-UHFFFAOYSA-N
XLogP2.36
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.09
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-2-pyridinyl)but-3-enamide?
The IUPAC name of N-(6-bromo-2-pyridinyl)but-3-enamide (CID 62677588) is N-(6-bromo-2-pyridinyl)but-3-enamide.
What is the SMILES notation for N-(6-bromo-2-pyridinyl)but-3-enamide?
The canonical SMILES for N-(6-bromo-2-pyridinyl)but-3-enamide is C=CCC(=O)Nc1cccc(Br)n1.
What is the InChIKey of N-(6-bromo-2-pyridinyl)but-3-enamide?
The InChIKey is JZGIJLRHWYBKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN2O/c1-2-4-9(13)12-8-6-3-5-7(10)11-8/h2-3,5-6H,1,4H2,(H,11,12,13).
What are the key properties of N-(6-bromo-2-pyridinyl)but-3-enamide?
N-(6-bromo-2-pyridinyl)but-3-enamide has a molecular weight of 241.09 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-2-pyridinyl)but-3-enamide is sourced from PubChem (CID 62677588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).