3-pyridin-2-ylbut-3-enenitrile

C9H8N2 — CID 14046525

IUPAC3-pyridin-2-ylbut-3-enenitrile
SMILESC=C(CC#N)c1ccccn1
InChIInChI=1S/C9H8N2/c1-8(5-6-10)9-4-2-3-7-11-9/h2-4,7H,1,5H2
InChIKeyYJPLKNSUPDZKEV-UHFFFAOYSA-N
MW144.18 g/mol
LogP2.01
Rot. Bonds2

About 3-pyridin-2-ylbut-3-enenitrile

3-pyridin-2-ylbut-3-enenitrile (PubChem CID 14046525) has the molecular formula C9H8N2 and a molecular weight of 144.18 g/mol. Its IUPAC name is 3-pyridin-2-ylbut-3-enenitrile.

Molecular Properties

Compound Name3-pyridin-2-ylbut-3-enenitrile
PubChem CID14046525
Molecular FormulaC9H8N2
Molecular Weight144.18 g/mol
Exact Mass144.07
IUPAC Name3-pyridin-2-ylbut-3-enenitrile
SMILESC=C(CC#N)c1ccccn1
InChIInChI=1S/C9H8N2/c1-8(5-6-10)9-4-2-3-7-11-9/h2-4,7H,1,5H2
InChIKeyYJPLKNSUPDZKEV-UHFFFAOYSA-N
XLogP2.01
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.18
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-pyridin-2-ylbut-3-enenitrile?
The IUPAC name of 3-pyridin-2-ylbut-3-enenitrile (CID 14046525) is 3-pyridin-2-ylbut-3-enenitrile.
What is the SMILES notation for 3-pyridin-2-ylbut-3-enenitrile?
The canonical SMILES for 3-pyridin-2-ylbut-3-enenitrile is C=C(CC#N)c1ccccn1.
What is the InChIKey of 3-pyridin-2-ylbut-3-enenitrile?
The InChIKey is YJPLKNSUPDZKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2/c1-8(5-6-10)9-4-2-3-7-11-9/h2-4,7H,1,5H2.
What are the key properties of 3-pyridin-2-ylbut-3-enenitrile?
3-pyridin-2-ylbut-3-enenitrile has a molecular weight of 144.18 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-2-ylbut-3-enenitrile is sourced from PubChem (CID 14046525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).