5-buta-1,3-dien-2-yloxypyridine-3-carbonitrile

C10H8N2O — CID 123684358

IUPAC5-buta-1,3-dien-2-yloxypyridine-3-carbonitrile
SMILESC=CC(=C)Oc1cncc(C#N)c1
InChIInChI=1S/C10H8N2O/c1-3-8(2)13-10-4-9(5-11)6-12-7-10/h3-4,6-7H,1-2H2
InChIKeyJJKICPSADKIZTH-UHFFFAOYSA-N
MW172.19 g/mol
LogP2.03
Rot. Bonds3

About 5-buta-1,3-dien-2-yloxypyridine-3-carbonitrile

5-buta-1,3-dien-2-yloxypyridine-3-carbonitrile (PubChem CID 123684358) has the molecular formula C10H8N2O and a molecular weight of 172.19 g/mol. Its IUPAC name is 5-buta-1,3-dien-2-yloxypyridine-3-carbonitrile.

Molecular Properties

Compound Name5-buta-1,3-dien-2-yloxypyridine-3-carbonitrile
PubChem CID123684358
Molecular FormulaC10H8N2O
Molecular Weight172.19 g/mol
Exact Mass172.06
IUPAC Name5-buta-1,3-dien-2-yloxypyridine-3-carbonitrile
SMILESC=CC(=C)Oc1cncc(C#N)c1
InChIInChI=1S/C10H8N2O/c1-3-8(2)13-10-4-9(5-11)6-12-7-10/h3-4,6-7H,1-2H2
InChIKeyJJKICPSADKIZTH-UHFFFAOYSA-N
XLogP2.03
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.19
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-buta-1,3-dien-2-yloxypyridine-3-carbonitrile?
The IUPAC name of 5-buta-1,3-dien-2-yloxypyridine-3-carbonitrile (CID 123684358) is 5-buta-1,3-dien-2-yloxypyridine-3-carbonitrile.
What is the SMILES notation for 5-buta-1,3-dien-2-yloxypyridine-3-carbonitrile?
The canonical SMILES for 5-buta-1,3-dien-2-yloxypyridine-3-carbonitrile is C=CC(=C)Oc1cncc(C#N)c1.
What is the InChIKey of 5-buta-1,3-dien-2-yloxypyridine-3-carbonitrile?
The InChIKey is JJKICPSADKIZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O/c1-3-8(2)13-10-4-9(5-11)6-12-7-10/h3-4,6-7H,1-2H2.
What are the key properties of 5-buta-1,3-dien-2-yloxypyridine-3-carbonitrile?
5-buta-1,3-dien-2-yloxypyridine-3-carbonitrile has a molecular weight of 172.19 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-buta-1,3-dien-2-yloxypyridine-3-carbonitrile is sourced from PubChem (CID 123684358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).