5-bromo-N-but-3-yn-2-yl-3-chloropyridin-2-amine

C9H8BrClN2 — CID 103582656

IUPAC5-bromo-N-but-3-yn-2-yl-3-chloropyridin-2-amine
SMILESC#CC(C)Nc1ncc(Br)cc1Cl
InChIInChI=1S/C9H8BrClN2/c1-3-6(2)13-9-8(11)4-7(10)5-12-9/h1,4-6H,2H3,(H,12,13)
InChIKeyXHGURVRRNBXQIY-UHFFFAOYSA-N
MW259.53 g/mol
LogP2.93
Rot. Bonds2

About 5-bromo-N-but-3-yn-2-yl-3-chloropyridin-2-amine

5-bromo-N-but-3-yn-2-yl-3-chloropyridin-2-amine (PubChem CID 103582656) has the molecular formula C9H8BrClN2 and a molecular weight of 259.53 g/mol. Its IUPAC name is 5-bromo-N-but-3-yn-2-yl-3-chloropyridin-2-amine.

Molecular Properties

Compound Name5-bromo-N-but-3-yn-2-yl-3-chloropyridin-2-amine
PubChem CID103582656
Molecular FormulaC9H8BrClN2
Molecular Weight259.53 g/mol
Exact Mass257.96
IUPAC Name5-bromo-N-but-3-yn-2-yl-3-chloropyridin-2-amine
SMILESC#CC(C)Nc1ncc(Br)cc1Cl
InChIInChI=1S/C9H8BrClN2/c1-3-6(2)13-9-8(11)4-7(10)5-12-9/h1,4-6H,2H3,(H,12,13)
InChIKeyXHGURVRRNBXQIY-UHFFFAOYSA-N
XLogP2.93
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.53
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-3-chloropyridin-2-amine?
The IUPAC name of 5-bromo-N-but-3-yn-2-yl-3-chloropyridin-2-amine (CID 103582656) is 5-bromo-N-but-3-yn-2-yl-3-chloropyridin-2-amine.
What is the SMILES notation for 5-bromo-N-but-3-yn-2-yl-3-chloropyridin-2-amine?
The canonical SMILES for 5-bromo-N-but-3-yn-2-yl-3-chloropyridin-2-amine is C#CC(C)Nc1ncc(Br)cc1Cl.
What is the InChIKey of 5-bromo-N-but-3-yn-2-yl-3-chloropyridin-2-amine?
The InChIKey is XHGURVRRNBXQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrClN2/c1-3-6(2)13-9-8(11)4-7(10)5-12-9/h1,4-6H,2H3,(H,12,13).
What are the key properties of 5-bromo-N-but-3-yn-2-yl-3-chloropyridin-2-amine?
5-bromo-N-but-3-yn-2-yl-3-chloropyridin-2-amine has a molecular weight of 259.53 g/mol, XLogP of 2.93, 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-3-chloropyridin-2-amine is sourced from PubChem (CID 103582656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).