1-but-3-ynyl-3,6-dihydro-2H-pyridine

C9H13N — CID 130705191

IUPAC1-but-3-ynyl-3,6-dihydro-2H-pyridine
SMILESC#CCCN1CC=CCC1
InChIInChI=1S/C9H13N/c1-2-3-7-10-8-5-4-6-9-10/h1,4-5H,3,6-9H2
InChIKeyYNUXYTPRYWGLBQ-UHFFFAOYSA-N
MW135.21 g/mol
LogP1.27
Rot. Bonds2

About 1-but-3-ynyl-3,6-dihydro-2H-pyridine

1-but-3-ynyl-3,6-dihydro-2H-pyridine (PubChem CID 130705191) has the molecular formula C9H13N and a molecular weight of 135.21 g/mol. Its IUPAC name is 1-but-3-ynyl-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name1-but-3-ynyl-3,6-dihydro-2H-pyridine
PubChem CID130705191
Molecular FormulaC9H13N
Molecular Weight135.21 g/mol
Exact Mass135.10
IUPAC Name1-but-3-ynyl-3,6-dihydro-2H-pyridine
SMILESC#CCCN1CC=CCC1
InChIInChI=1S/C9H13N/c1-2-3-7-10-8-5-4-6-9-10/h1,4-5H,3,6-9H2
InChIKeyYNUXYTPRYWGLBQ-UHFFFAOYSA-N
XLogP1.27
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.21
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-but-3-ynyl-3,6-dihydro-2H-pyridine?
The IUPAC name of 1-but-3-ynyl-3,6-dihydro-2H-pyridine (CID 130705191) is 1-but-3-ynyl-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 1-but-3-ynyl-3,6-dihydro-2H-pyridine?
The canonical SMILES for 1-but-3-ynyl-3,6-dihydro-2H-pyridine is C#CCCN1CC=CCC1.
What is the InChIKey of 1-but-3-ynyl-3,6-dihydro-2H-pyridine?
The InChIKey is YNUXYTPRYWGLBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N/c1-2-3-7-10-8-5-4-6-9-10/h1,4-5H,3,6-9H2.
What are the key properties of 1-but-3-ynyl-3,6-dihydro-2H-pyridine?
1-but-3-ynyl-3,6-dihydro-2H-pyridine has a molecular weight of 135.21 g/mol, XLogP of 1.27, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-ynyl-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 130705191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).