2-but-3-en-1-ynyl-5-fluoropyridine

C9H6FN — CID 135024941

IUPAC2-but-3-en-1-ynyl-5-fluoropyridine
SMILESC=CC#Cc1ccc(F)cn1
InChIInChI=1S/C9H6FN/c1-2-3-4-9-6-5-8(10)7-11-9/h2,5-7H,1H2
InChIKeyPMDACQSVVQNOGX-UHFFFAOYSA-N
MW147.15 g/mol
LogP1.76
Rot. Bonds

About 2-but-3-en-1-ynyl-5-fluoropyridine

2-but-3-en-1-ynyl-5-fluoropyridine (PubChem CID 135024941) has the molecular formula C9H6FN and a molecular weight of 147.15 g/mol. Its IUPAC name is 2-but-3-en-1-ynyl-5-fluoropyridine.

Molecular Properties

Compound Name2-but-3-en-1-ynyl-5-fluoropyridine
PubChem CID135024941
Molecular FormulaC9H6FN
Molecular Weight147.15 g/mol
Exact Mass147.05
IUPAC Name2-but-3-en-1-ynyl-5-fluoropyridine
SMILESC=CC#Cc1ccc(F)cn1
InChIInChI=1S/C9H6FN/c1-2-3-4-9-6-5-8(10)7-11-9/h2,5-7H,1H2
InChIKeyPMDACQSVVQNOGX-UHFFFAOYSA-N
XLogP1.76
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.15
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2-but-3-en-1-ynyl-5-fluoropyridine?
The IUPAC name of 2-but-3-en-1-ynyl-5-fluoropyridine (CID 135024941) is 2-but-3-en-1-ynyl-5-fluoropyridine.
What is the SMILES notation for 2-but-3-en-1-ynyl-5-fluoropyridine?
The canonical SMILES for 2-but-3-en-1-ynyl-5-fluoropyridine is C=CC#Cc1ccc(F)cn1.
What is the InChIKey of 2-but-3-en-1-ynyl-5-fluoropyridine?
The InChIKey is PMDACQSVVQNOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6FN/c1-2-3-4-9-6-5-8(10)7-11-9/h2,5-7H,1H2.
What are the key properties of 2-but-3-en-1-ynyl-5-fluoropyridine?
2-but-3-en-1-ynyl-5-fluoropyridine has a molecular weight of 147.15 g/mol, XLogP of 1.76, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-en-1-ynyl-5-fluoropyridine is sourced from PubChem (CID 135024941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).