2-(8-methoxy-3,4-dihydroisoquinolin-2-ium-2-yl)benzonitrile

C17H15N2O+ — CID 134136282

IUPAC2-(8-methoxy-3,4-dihydroisoquinolin-2-ium-2-yl)benzonitrile
SMILESCOc1cccc2c1C=[N+](c1ccccc1C#N)CC2
InChIInChI=1S/C17H15N2O/c1-20-17-8-4-6-13-9-10-19(12-15(13)17)16-7-3-2-5-14(16)11-18/h2-8,12H,9-10H2,1H3/q+1
InChIKeyYXWFEONZZBWCTA-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.89
Rot. Bonds2

About 2-(8-methoxy-3,4-dihydroisoquinolin-2-ium-2-yl)benzonitrile

2-(8-methoxy-3,4-dihydroisoquinolin-2-ium-2-yl)benzonitrile (PubChem CID 134136282) has the molecular formula C17H15N2O+ and a molecular weight of 263.32 g/mol. Its IUPAC name is 2-(8-methoxy-3,4-dihydroisoquinolin-2-ium-2-yl)benzonitrile.

Molecular Properties

Compound Name2-(8-methoxy-3,4-dihydroisoquinolin-2-ium-2-yl)benzonitrile
PubChem CID134136282
Molecular FormulaC17H15N2O+
Molecular Weight263.32 g/mol
Exact Mass263.12
IUPAC Name2-(8-methoxy-3,4-dihydroisoquinolin-2-ium-2-yl)benzonitrile
SMILESCOc1cccc2c1C=[N+](c1ccccc1C#N)CC2
InChIInChI=1S/C17H15N2O/c1-20-17-8-4-6-13-9-10-19(12-15(13)17)16-7-3-2-5-14(16)11-18/h2-8,12H,9-10H2,1H3/q+1
InChIKeyYXWFEONZZBWCTA-UHFFFAOYSA-N
XLogP2.89
TPSA36.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-bromophenyl)-8-methoxy-3,4-dihydroisoquinolin-2-ium bromide
CID 134130646
2-(2-methoxyphenyl)-3,4-dihydroisoquinolin-2-ium
CID 13211587
2-(3-bromophenyl)-8-methoxy-3,4-dihydroisoquinolin-2-ium bromide
CID 134143160
2-(2,3-dihydro-1H-inden-1-yloxy)-3-methoxybenzonitrile
CID 117052936
2-(4-methoxy-1H-inden-1-yl)benzonitrile
CID 23015540
2-ethyl-3-methoxybenzonitrile
CID 91882343
2-(8-methoxy-3,4-dihydronaphthalen-2-yl)-N-methylpropan-2-amine
CID 105490126
2-amino-3-(2-methoxyphenoxy)benzonitrile
CID 104717142
2-ethynyl-3-(2-methoxyphenyl)benzonitrile
CID 87527012
2-[2-(2-methoxyphenoxy)ethoxy]benzonitrile
CID 20987769
2-formyl-3-methoxybenzonitrile
CID 122401577
2-[2-(8-methoxy-3,4-dihydro-2H-quinolin-1-yl)ethoxy]benzonitrile
CID 52728785

Frequently Asked Questions

What is the IUPAC name of 2-(8-methoxy-3,4-dihydroisoquinolin-2-ium-2-yl)benzonitrile?
The IUPAC name of 2-(8-methoxy-3,4-dihydroisoquinolin-2-ium-2-yl)benzonitrile (CID 134136282) is 2-(8-methoxy-3,4-dihydroisoquinolin-2-ium-2-yl)benzonitrile.
What is the SMILES notation for 2-(8-methoxy-3,4-dihydroisoquinolin-2-ium-2-yl)benzonitrile?
The canonical SMILES for 2-(8-methoxy-3,4-dihydroisoquinolin-2-ium-2-yl)benzonitrile is COc1cccc2c1C=[N+](c1ccccc1C#N)CC2.
What is the InChIKey of 2-(8-methoxy-3,4-dihydroisoquinolin-2-ium-2-yl)benzonitrile?
The InChIKey is YXWFEONZZBWCTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N2O/c1-20-17-8-4-6-13-9-10-19(12-15(13)17)16-7-3-2-5-14(16)11-18/h2-8,12H,9-10H2,1H3/q+1.
What are the key properties of 2-(8-methoxy-3,4-dihydroisoquinolin-2-ium-2-yl)benzonitrile?
2-(8-methoxy-3,4-dihydroisoquinolin-2-ium-2-yl)benzonitrile has a molecular weight of 263.32 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-methoxy-3,4-dihydroisoquinolin-2-ium-2-yl)benzonitrile is sourced from PubChem (CID 134136282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).