2-ethynyl-2,3-dihydropyridine

C7H7N — CID 87765589

IUPAC2-ethynyl-2,3-dihydropyridine
SMILESC#CC1CC=CC=N1
InChIInChI=1S/C7H7N/c1-2-7-5-3-4-6-8-7/h1,3-4,6-7H,5H2
InChIKeyDDOVCKXLAJBYBM-UHFFFAOYSA-N
MW105.14 g/mol
LogP1.02
Rot. Bonds

About 2-ethynyl-2,3-dihydropyridine

2-ethynyl-2,3-dihydropyridine (PubChem CID 87765589) has the molecular formula C7H7N and a molecular weight of 105.14 g/mol. Its IUPAC name is 2-ethynyl-2,3-dihydropyridine.

Molecular Properties

Compound Name2-ethynyl-2,3-dihydropyridine
PubChem CID87765589
Molecular FormulaC7H7N
Molecular Weight105.14 g/mol
Exact Mass105.06
IUPAC Name2-ethynyl-2,3-dihydropyridine
SMILESC#CC1CC=CC=N1
InChIInChI=1S/C7H7N/c1-2-7-5-3-4-6-8-7/h1,3-4,6-7H,5H2
InChIKeyDDOVCKXLAJBYBM-UHFFFAOYSA-N
XLogP1.02
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500105.14
LogP ≤ 51.02
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-ethynyl-2,3-dihydropyridine?
The IUPAC name of 2-ethynyl-2,3-dihydropyridine (CID 87765589) is 2-ethynyl-2,3-dihydropyridine.
What is the SMILES notation for 2-ethynyl-2,3-dihydropyridine?
The canonical SMILES for 2-ethynyl-2,3-dihydropyridine is C#CC1CC=CC=N1.
What is the InChIKey of 2-ethynyl-2,3-dihydropyridine?
The InChIKey is DDOVCKXLAJBYBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N/c1-2-7-5-3-4-6-8-7/h1,3-4,6-7H,5H2.
What are the key properties of 2-ethynyl-2,3-dihydropyridine?
2-ethynyl-2,3-dihydropyridine has a molecular weight of 105.14 g/mol, XLogP of 1.02, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynyl-2,3-dihydropyridine is sourced from PubChem (CID 87765589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).