ethane;2-isoquinolin-4-ylacetonitrile

C13H14N2 — CID 171567075

IUPACethane;2-isoquinolin-4-ylacetonitrile
SMILESCC.N#CCc1cncc2ccccc12
InChIInChI=1S/C11H8N2.C2H6/c12-6-5-10-8-13-7-9-3-1-2-4-11(9)10;1-2/h1-4,7-8H,5H2;1-2H3
InChIKeyJOWBPCNEKQDYHN-UHFFFAOYSA-N
MW198.27 g/mol
LogP3.33
Rot. Bonds1

About ethane;2-isoquinolin-4-ylacetonitrile

ethane;2-isoquinolin-4-ylacetonitrile (PubChem CID 171567075) has the molecular formula C13H14N2 and a molecular weight of 198.27 g/mol. Its IUPAC name is ethane;2-isoquinolin-4-ylacetonitrile.

Molecular Properties

Compound Nameethane;2-isoquinolin-4-ylacetonitrile
PubChem CID171567075
Molecular FormulaC13H14N2
Molecular Weight198.27 g/mol
Exact Mass198.12
IUPAC Nameethane;2-isoquinolin-4-ylacetonitrile
SMILESCC.N#CCc1cncc2ccccc12
InChIInChI=1S/C11H8N2.C2H6/c12-6-5-10-8-13-7-9-3-1-2-4-11(9)10;1-2/h1-4,7-8H,5H2;1-2H3
InChIKeyJOWBPCNEKQDYHN-UHFFFAOYSA-N
XLogP3.33
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Isoquinoline
CID 8405
4-Phenylpyridine
CID 13651
4-Methylquinoline
CID 10285
Lauryl Isoquinolinium Bromide
CID 7132
3-Phenylpyridine
CID 13886
5-Aminoisoquinoline
CID 70766
3-Methylquinoline
CID 11926
3-Methylisoquinoline
CID 14306
N-Methylisoquinolinium iodide
CID 19850
(Isobutyl)quinoline
CID 74005
isoquinolin-N-oxide
CID 290378
4-Aminoisoquinoline
CID 90237

Frequently Asked Questions

What is the IUPAC name of ethane;2-isoquinolin-4-ylacetonitrile?
The IUPAC name of ethane;2-isoquinolin-4-ylacetonitrile (CID 171567075) is ethane;2-isoquinolin-4-ylacetonitrile.
What is the SMILES notation for ethane;2-isoquinolin-4-ylacetonitrile?
The canonical SMILES for ethane;2-isoquinolin-4-ylacetonitrile is CC.N#CCc1cncc2ccccc12.
What is the InChIKey of ethane;2-isoquinolin-4-ylacetonitrile?
The InChIKey is JOWBPCNEKQDYHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2.C2H6/c12-6-5-10-8-13-7-9-3-1-2-4-11(9)10;1-2/h1-4,7-8H,5H2;1-2H3.
What are the key properties of ethane;2-isoquinolin-4-ylacetonitrile?
ethane;2-isoquinolin-4-ylacetonitrile has a molecular weight of 198.27 g/mol, XLogP of 3.33, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-isoquinolin-4-ylacetonitrile is sourced from PubChem (CID 171567075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).