6-(pent-4-yn-2-ylamino)pyridine-2-carbonitrile

C11H11N3 — CID 115658850

IUPAC6-(pent-4-yn-2-ylamino)pyridine-2-carbonitrile
SMILESC#CCC(C)Nc1cccc(C#N)n1
InChIInChI=1S/C11H11N3/c1-3-5-9(2)13-11-7-4-6-10(8-12)14-11/h1,4,6-7,9H,5H2,2H3,(H,13,14)
InChIKeyXEDKUIFLTQHKQZ-UHFFFAOYSA-N
MW185.23 g/mol
LogP1.78
Rot. Bonds3

About 6-(pent-4-yn-2-ylamino)pyridine-2-carbonitrile

6-(pent-4-yn-2-ylamino)pyridine-2-carbonitrile (PubChem CID 115658850) has the molecular formula C11H11N3 and a molecular weight of 185.23 g/mol. Its IUPAC name is 6-(pent-4-yn-2-ylamino)pyridine-2-carbonitrile.

Molecular Properties

Compound Name6-(pent-4-yn-2-ylamino)pyridine-2-carbonitrile
PubChem CID115658850
Molecular FormulaC11H11N3
Molecular Weight185.23 g/mol
Exact Mass185.10
IUPAC Name6-(pent-4-yn-2-ylamino)pyridine-2-carbonitrile
SMILESC#CCC(C)Nc1cccc(C#N)n1
InChIInChI=1S/C11H11N3/c1-3-5-9(2)13-11-7-4-6-10(8-12)14-11/h1,4,6-7,9H,5H2,2H3,(H,13,14)
InChIKeyXEDKUIFLTQHKQZ-UHFFFAOYSA-N
XLogP1.78
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
LogP ≤ 51.78
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 6-(pent-4-yn-2-ylamino)pyridine-2-carbonitrile?
The IUPAC name of 6-(pent-4-yn-2-ylamino)pyridine-2-carbonitrile (CID 115658850) is 6-(pent-4-yn-2-ylamino)pyridine-2-carbonitrile.
What is the SMILES notation for 6-(pent-4-yn-2-ylamino)pyridine-2-carbonitrile?
The canonical SMILES for 6-(pent-4-yn-2-ylamino)pyridine-2-carbonitrile is C#CCC(C)Nc1cccc(C#N)n1.
What is the InChIKey of 6-(pent-4-yn-2-ylamino)pyridine-2-carbonitrile?
The InChIKey is XEDKUIFLTQHKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3/c1-3-5-9(2)13-11-7-4-6-10(8-12)14-11/h1,4,6-7,9H,5H2,2H3,(H,13,14).
What are the key properties of 6-(pent-4-yn-2-ylamino)pyridine-2-carbonitrile?
6-(pent-4-yn-2-ylamino)pyridine-2-carbonitrile has a molecular weight of 185.23 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(pent-4-yn-2-ylamino)pyridine-2-carbonitrile is sourced from PubChem (CID 115658850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).