5-bromo-N-but-3-yn-2-yl-2-chloropyridine-4-carboxamide

C10H8BrClN2O — CID 130572324

IUPAC5-bromo-N-but-3-yn-2-yl-2-chloropyridine-4-carboxamide
SMILESC#CC(C)NC(=O)c1cc(Cl)ncc1Br
InChIInChI=1S/C10H8BrClN2O/c1-3-6(2)14-10(15)7-4-9(12)13-5-8(7)11/h1,4-6H,2H3,(H,14,15)
InChIKeyKBVDEZCAVSHOGL-UHFFFAOYSA-N
MW287.54 g/mol
LogP2.25
Rot. Bonds2

About 5-bromo-N-but-3-yn-2-yl-2-chloropyridine-4-carboxamide

5-bromo-N-but-3-yn-2-yl-2-chloropyridine-4-carboxamide (PubChem CID 130572324) has the molecular formula C10H8BrClN2O and a molecular weight of 287.54 g/mol. Its IUPAC name is 5-bromo-N-but-3-yn-2-yl-2-chloropyridine-4-carboxamide.

Molecular Properties

Compound Name5-bromo-N-but-3-yn-2-yl-2-chloropyridine-4-carboxamide
PubChem CID130572324
Molecular FormulaC10H8BrClN2O
Molecular Weight287.54 g/mol
Exact Mass285.95
IUPAC Name5-bromo-N-but-3-yn-2-yl-2-chloropyridine-4-carboxamide
SMILESC#CC(C)NC(=O)c1cc(Cl)ncc1Br
InChIInChI=1S/C10H8BrClN2O/c1-3-6(2)14-10(15)7-4-9(12)13-5-8(7)11/h1,4-6H,2H3,(H,14,15)
InChIKeyKBVDEZCAVSHOGL-UHFFFAOYSA-N
XLogP2.25
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.54
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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-N-but-3-yn-2-yl-2-chloropyridine-4-carboxamide?
The IUPAC name of 5-bromo-N-but-3-yn-2-yl-2-chloropyridine-4-carboxamide (CID 130572324) is 5-bromo-N-but-3-yn-2-yl-2-chloropyridine-4-carboxamide.
What is the SMILES notation for 5-bromo-N-but-3-yn-2-yl-2-chloropyridine-4-carboxamide?
The canonical SMILES for 5-bromo-N-but-3-yn-2-yl-2-chloropyridine-4-carboxamide is C#CC(C)NC(=O)c1cc(Cl)ncc1Br.
What is the InChIKey of 5-bromo-N-but-3-yn-2-yl-2-chloropyridine-4-carboxamide?
The InChIKey is KBVDEZCAVSHOGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrClN2O/c1-3-6(2)14-10(15)7-4-9(12)13-5-8(7)11/h1,4-6H,2H3,(H,14,15).
What are the key properties of 5-bromo-N-but-3-yn-2-yl-2-chloropyridine-4-carboxamide?
5-bromo-N-but-3-yn-2-yl-2-chloropyridine-4-carboxamide has a molecular weight of 287.54 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-but-3-yn-2-yl-2-chloropyridine-4-carboxamide is sourced from PubChem (CID 130572324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).