4-isoquinolin-6-ylbut-3-enenitrile

C13H10N2 — CID 170799874

IUPAC4-isoquinolin-6-ylbut-3-enenitrile
SMILESN#CCC=Cc1ccc2cnccc2c1
InChIInChI=1S/C13H10N2/c14-7-2-1-3-11-4-5-13-10-15-8-6-12(13)9-11/h1,3-6,8-10H,2H2
InChIKeyXTSFXWXDTXXSDE-UHFFFAOYSA-N
MW194.24 g/mol
LogP3.16
Rot. Bonds2

About 4-isoquinolin-6-ylbut-3-enenitrile

4-isoquinolin-6-ylbut-3-enenitrile (PubChem CID 170799874) has the molecular formula C13H10N2 and a molecular weight of 194.24 g/mol. Its IUPAC name is 4-isoquinolin-6-ylbut-3-enenitrile.

Molecular Properties

Compound Name4-isoquinolin-6-ylbut-3-enenitrile
PubChem CID170799874
Molecular FormulaC13H10N2
Molecular Weight194.24 g/mol
Exact Mass194.08
IUPAC Name4-isoquinolin-6-ylbut-3-enenitrile
SMILESN#CCC=Cc1ccc2cnccc2c1
InChIInChI=1S/C13H10N2/c14-7-2-1-3-11-4-5-13-10-15-8-6-12(13)9-11/h1,3-6,8-10H,2H2
InChIKeyXTSFXWXDTXXSDE-UHFFFAOYSA-N
XLogP3.16
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.24
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-isoquinolin-6-ylbut-3-enenitrile?
The IUPAC name of 4-isoquinolin-6-ylbut-3-enenitrile (CID 170799874) is 4-isoquinolin-6-ylbut-3-enenitrile.
What is the SMILES notation for 4-isoquinolin-6-ylbut-3-enenitrile?
The canonical SMILES for 4-isoquinolin-6-ylbut-3-enenitrile is N#CCC=Cc1ccc2cnccc2c1.
What is the InChIKey of 4-isoquinolin-6-ylbut-3-enenitrile?
The InChIKey is XTSFXWXDTXXSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2/c14-7-2-1-3-11-4-5-13-10-15-8-6-12(13)9-11/h1,3-6,8-10H,2H2.
What are the key properties of 4-isoquinolin-6-ylbut-3-enenitrile?
4-isoquinolin-6-ylbut-3-enenitrile has a molecular weight of 194.24 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isoquinolin-6-ylbut-3-enenitrile is sourced from PubChem (CID 170799874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).