2-[3-(1-oxo-3,4-dihydroisoquinolin-2-yl)phenoxy]acetonitrile

C17H14N2O2 — CID 83090963

IUPAC2-[3-(1-oxo-3,4-dihydroisoquinolin-2-yl)phenoxy]acetonitrile
SMILESN#CCOc1cccc(N2CCc3ccccc3C2=O)c1
InChIInChI=1S/C17H14N2O2/c18-9-11-21-15-6-3-5-14(12-15)19-10-8-13-4-1-2-7-16(13)17(19)20/h1-7,12H,8,10-11H2
InChIKeyNWKULKHZOUCCDU-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.79
Rot. Bonds3

About 2-[3-(1-oxo-3,4-dihydroisoquinolin-2-yl)phenoxy]acetonitrile

2-[3-(1-oxo-3,4-dihydroisoquinolin-2-yl)phenoxy]acetonitrile (PubChem CID 83090963) has the molecular formula C17H14N2O2 and a molecular weight of 278.31 g/mol. Its IUPAC name is 2-[3-(1-oxo-3,4-dihydroisoquinolin-2-yl)phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[3-(1-oxo-3,4-dihydroisoquinolin-2-yl)phenoxy]acetonitrile
PubChem CID83090963
Molecular FormulaC17H14N2O2
Molecular Weight278.31 g/mol
Exact Mass278.11
IUPAC Name2-[3-(1-oxo-3,4-dihydroisoquinolin-2-yl)phenoxy]acetonitrile
SMILESN#CCOc1cccc(N2CCc3ccccc3C2=O)c1
InChIInChI=1S/C17H14N2O2/c18-9-11-21-15-6-3-5-14(12-15)19-10-8-13-4-1-2-7-16(13)17(19)20/h1-7,12H,8,10-11H2
InChIKeyNWKULKHZOUCCDU-UHFFFAOYSA-N
XLogP2.79
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Mepronil
CID 41632
3,4-dihydro-1(2H)-quinolinyl(4-methoxyphenyl)methanone
CID 710667
1-(4-Ethoxybenzoyl)-4-phenylpiperazine
CID 710515
Tetra-hydro-isoquinoline derivative 3
CID 137653313
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbenzamide
CID 769398
N-(3-Benzyloxyphenyl)phthalimide
CID 3361967
N-(3-Propoxy-phenyl)-N-(1,3,4-trioxo-1,2,3,4-tetrahydro-isoquinolin-6-yl)-succinamide
CID 11683258
N-(3-Ethoxy-phenyl)-N-(1,3,4-trioxo-1,2,3,4-tetrahydro-isoquinolin-6-yl)-succinamide
CID 11711242
Tetra-hydro-isoquinoline derivative 2
CID 46829772
Tetra-hydro-isoquinoline derivative 4
CID 137652717
2-[4-[4-(3-Methoxyphenyl)piperazin-1-yl]butyl]isoindole-1,3-dione
CID 164628184
4-(3,4-Dihydro-1H-isoquinolin-2-ylmethyl)-N-(4-ethoxy-phenyl)-benzamide
CID 1106360

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-oxo-3,4-dihydroisoquinolin-2-yl)phenoxy]acetonitrile?
The IUPAC name of 2-[3-(1-oxo-3,4-dihydroisoquinolin-2-yl)phenoxy]acetonitrile (CID 83090963) is 2-[3-(1-oxo-3,4-dihydroisoquinolin-2-yl)phenoxy]acetonitrile.
What is the SMILES notation for 2-[3-(1-oxo-3,4-dihydroisoquinolin-2-yl)phenoxy]acetonitrile?
The canonical SMILES for 2-[3-(1-oxo-3,4-dihydroisoquinolin-2-yl)phenoxy]acetonitrile is N#CCOc1cccc(N2CCc3ccccc3C2=O)c1.
What is the InChIKey of 2-[3-(1-oxo-3,4-dihydroisoquinolin-2-yl)phenoxy]acetonitrile?
The InChIKey is NWKULKHZOUCCDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2/c18-9-11-21-15-6-3-5-14(12-15)19-10-8-13-4-1-2-7-16(13)17(19)20/h1-7,12H,8,10-11H2.
What are the key properties of 2-[3-(1-oxo-3,4-dihydroisoquinolin-2-yl)phenoxy]acetonitrile?
2-[3-(1-oxo-3,4-dihydroisoquinolin-2-yl)phenoxy]acetonitrile has a molecular weight of 278.31 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-oxo-3,4-dihydroisoquinolin-2-yl)phenoxy]acetonitrile is sourced from PubChem (CID 83090963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).