2-ethynylpyridine;pent-4-ynylbenzene

C18H17N — CID 87417413

IUPAC2-ethynylpyridine;pent-4-ynylbenzene
SMILESC#CCCCc1ccccc1.C#Cc1ccccn1
InChIInChI=1S/C11H12.C7H5N/c1-2-3-5-8-11-9-6-4-7-10-11;1-2-7-5-3-4-6-8-7/h1,4,6-7,9-10H,3,5,8H2;1,3-6H
InChIKeyFXODQVREQQDGDR-UHFFFAOYSA-N
MW247.34 g/mol
LogP3.71
Rot. Bonds3

About 2-ethynylpyridine;pent-4-ynylbenzene

2-ethynylpyridine;pent-4-ynylbenzene (PubChem CID 87417413) has the molecular formula C18H17N and a molecular weight of 247.34 g/mol. Its IUPAC name is 2-ethynylpyridine;pent-4-ynylbenzene.

Molecular Properties

Compound Name2-ethynylpyridine;pent-4-ynylbenzene
PubChem CID87417413
Molecular FormulaC18H17N
Molecular Weight247.34 g/mol
Exact Mass247.14
IUPAC Name2-ethynylpyridine;pent-4-ynylbenzene
SMILESC#CCCCc1ccccc1.C#Cc1ccccn1
InChIInChI=1S/C11H12.C7H5N/c1-2-3-5-8-11-9-6-4-7-10-11;1-2-7-5-3-4-6-8-7/h1,4,6-7,9-10H,3,5,8H2;1,3-6H
InChIKeyFXODQVREQQDGDR-UHFFFAOYSA-N
XLogP3.71
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-ethynylpyridine;pent-4-ynylbenzene?
The IUPAC name of 2-ethynylpyridine;pent-4-ynylbenzene (CID 87417413) is 2-ethynylpyridine;pent-4-ynylbenzene.
What is the SMILES notation for 2-ethynylpyridine;pent-4-ynylbenzene?
The canonical SMILES for 2-ethynylpyridine;pent-4-ynylbenzene is C#CCCCc1ccccc1.C#Cc1ccccn1.
What is the InChIKey of 2-ethynylpyridine;pent-4-ynylbenzene?
The InChIKey is FXODQVREQQDGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12.C7H5N/c1-2-3-5-8-11-9-6-4-7-10-11;1-2-7-5-3-4-6-8-7/h1,4,6-7,9-10H,3,5,8H2;1,3-6H.
What are the key properties of 2-ethynylpyridine;pent-4-ynylbenzene?
2-ethynylpyridine;pent-4-ynylbenzene has a molecular weight of 247.34 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynylpyridine;pent-4-ynylbenzene is sourced from PubChem (CID 87417413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).