2-(pent-3-ynylamino)pyridine-4-carbonitrile

C11H11N3 — CID 116644253

IUPAC2-(pent-3-ynylamino)pyridine-4-carbonitrile
SMILESCC#CCCNc1cc(C#N)ccn1
InChIInChI=1S/C11H11N3/c1-2-3-4-6-13-11-8-10(9-12)5-7-14-11/h5,7-8H,4,6H2,1H3,(H,13,14)
InChIKeyDWXOKFSXRMZFAB-UHFFFAOYSA-N
MW185.23 g/mol
LogP1.78
Rot. Bonds3

About 2-(pent-3-ynylamino)pyridine-4-carbonitrile

2-(pent-3-ynylamino)pyridine-4-carbonitrile (PubChem CID 116644253) has the molecular formula C11H11N3 and a molecular weight of 185.23 g/mol. Its IUPAC name is 2-(pent-3-ynylamino)pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-(pent-3-ynylamino)pyridine-4-carbonitrile
PubChem CID116644253
Molecular FormulaC11H11N3
Molecular Weight185.23 g/mol
Exact Mass185.10
IUPAC Name2-(pent-3-ynylamino)pyridine-4-carbonitrile
SMILESCC#CCCNc1cc(C#N)ccn1
InChIInChI=1S/C11H11N3/c1-2-3-4-6-13-11-8-10(9-12)5-7-14-11/h5,7-8H,4,6H2,1H3,(H,13,14)
InChIKeyDWXOKFSXRMZFAB-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(pent-3-ynylamino)pyridine-4-carbonitrile?
The IUPAC name of 2-(pent-3-ynylamino)pyridine-4-carbonitrile (CID 116644253) is 2-(pent-3-ynylamino)pyridine-4-carbonitrile.
What is the SMILES notation for 2-(pent-3-ynylamino)pyridine-4-carbonitrile?
The canonical SMILES for 2-(pent-3-ynylamino)pyridine-4-carbonitrile is CC#CCCNc1cc(C#N)ccn1.
What is the InChIKey of 2-(pent-3-ynylamino)pyridine-4-carbonitrile?
The InChIKey is DWXOKFSXRMZFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3/c1-2-3-4-6-13-11-8-10(9-12)5-7-14-11/h5,7-8H,4,6H2,1H3,(H,13,14).
What are the key properties of 2-(pent-3-ynylamino)pyridine-4-carbonitrile?
2-(pent-3-ynylamino)pyridine-4-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 2-(pent-3-ynylamino)pyridine-4-carbonitrile is sourced from PubChem (CID 116644253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).