3-(but-3-yn-2-ylamino)pyridine-2-carbonitrile

C10H9N3 — CID 114417386

IUPAC3-(but-3-yn-2-ylamino)pyridine-2-carbonitrile
SMILESC#CC(C)Nc1cccnc1C#N
InChIInChI=1S/C10H9N3/c1-3-8(2)13-9-5-4-6-12-10(9)7-11/h1,4-6,8,13H,2H3
InChIKeyHZMITKNLAFUKKV-UHFFFAOYSA-N
MW171.20 g/mol
LogP1.39
Rot. Bonds2

About 3-(but-3-yn-2-ylamino)pyridine-2-carbonitrile

3-(but-3-yn-2-ylamino)pyridine-2-carbonitrile (PubChem CID 114417386) has the molecular formula C10H9N3 and a molecular weight of 171.20 g/mol. Its IUPAC name is 3-(but-3-yn-2-ylamino)pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-(but-3-yn-2-ylamino)pyridine-2-carbonitrile
PubChem CID114417386
Molecular FormulaC10H9N3
Molecular Weight171.20 g/mol
Exact Mass171.08
IUPAC Name3-(but-3-yn-2-ylamino)pyridine-2-carbonitrile
SMILESC#CC(C)Nc1cccnc1C#N
InChIInChI=1S/C10H9N3/c1-3-8(2)13-9-5-4-6-12-10(9)7-11/h1,4-6,8,13H,2H3
InChIKeyHZMITKNLAFUKKV-UHFFFAOYSA-N
XLogP1.39
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-(but-3-yn-2-ylamino)pyridine-2-carbonitrile?
The IUPAC name of 3-(but-3-yn-2-ylamino)pyridine-2-carbonitrile (CID 114417386) is 3-(but-3-yn-2-ylamino)pyridine-2-carbonitrile.
What is the SMILES notation for 3-(but-3-yn-2-ylamino)pyridine-2-carbonitrile?
The canonical SMILES for 3-(but-3-yn-2-ylamino)pyridine-2-carbonitrile is C#CC(C)Nc1cccnc1C#N.
What is the InChIKey of 3-(but-3-yn-2-ylamino)pyridine-2-carbonitrile?
The InChIKey is HZMITKNLAFUKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3/c1-3-8(2)13-9-5-4-6-12-10(9)7-11/h1,4-6,8,13H,2H3.
What are the key properties of 3-(but-3-yn-2-ylamino)pyridine-2-carbonitrile?
3-(but-3-yn-2-ylamino)pyridine-2-carbonitrile has a molecular weight of 171.20 g/mol, XLogP of 1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(but-3-yn-2-ylamino)pyridine-2-carbonitrile is sourced from PubChem (CID 114417386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).