2-[3-(5-ethyl-1,3,4-oxadiazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]acetonitrile

C15H16N4O — CID 51085970

IUPAC2-[3-(5-ethyl-1,3,4-oxadiazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]acetonitrile
SMILESCCc1nnc(C2Cc3ccccc3CN2CC#N)o1
InChIInChI=1S/C15H16N4O/c1-2-14-17-18-15(20-14)13-9-11-5-3-4-6-12(11)10-19(13)8-7-16/h3-6,13H,2,8-10H2,1H3
InChIKeySVMRHXPUDFTFRE-UHFFFAOYSA-N
MW268.32 g/mol
LogP2.25
Rot. Bonds3

About 2-[3-(5-ethyl-1,3,4-oxadiazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]acetonitrile

2-[3-(5-ethyl-1,3,4-oxadiazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]acetonitrile (PubChem CID 51085970) has the molecular formula C15H16N4O and a molecular weight of 268.32 g/mol. Its IUPAC name is 2-[3-(5-ethyl-1,3,4-oxadiazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-(5-ethyl-1,3,4-oxadiazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]acetonitrile
PubChem CID51085970
Molecular FormulaC15H16N4O
Molecular Weight268.32 g/mol
Exact Mass268.13
IUPAC Name2-[3-(5-ethyl-1,3,4-oxadiazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]acetonitrile
SMILESCCc1nnc(C2Cc3ccccc3CN2CC#N)o1
InChIInChI=1S/C15H16N4O/c1-2-14-17-18-15(20-14)13-9-11-5-3-4-6-12(11)10-19(13)8-7-16/h3-6,13H,2,8-10H2,1H3
InChIKeySVMRHXPUDFTFRE-UHFFFAOYSA-N
XLogP2.25
TPSA65.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-ethyl-1,3,4-oxadiazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]acetonitrile?
The IUPAC name of 2-[3-(5-ethyl-1,3,4-oxadiazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]acetonitrile (CID 51085970) is 2-[3-(5-ethyl-1,3,4-oxadiazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]acetonitrile.
What is the SMILES notation for 2-[3-(5-ethyl-1,3,4-oxadiazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]acetonitrile?
The canonical SMILES for 2-[3-(5-ethyl-1,3,4-oxadiazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]acetonitrile is CCc1nnc(C2Cc3ccccc3CN2CC#N)o1.
What is the InChIKey of 2-[3-(5-ethyl-1,3,4-oxadiazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]acetonitrile?
The InChIKey is SVMRHXPUDFTFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O/c1-2-14-17-18-15(20-14)13-9-11-5-3-4-6-12(11)10-19(13)8-7-16/h3-6,13H,2,8-10H2,1H3.
What are the key properties of 2-[3-(5-ethyl-1,3,4-oxadiazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]acetonitrile?
2-[3-(5-ethyl-1,3,4-oxadiazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]acetonitrile has a molecular weight of 268.32 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-ethyl-1,3,4-oxadiazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]acetonitrile is sourced from PubChem (CID 51085970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).