2-(1-ethoxyisoquinolin-4-yl)benzonitrile

C18H14N2O — CID 175518146

IUPAC2-(1-ethoxyisoquinolin-4-yl)benzonitrile
SMILESCCOc1ncc(-c2ccccc2C#N)c2ccccc12
InChIInChI=1S/C18H14N2O/c1-2-21-18-16-10-6-5-9-15(16)17(12-20-18)14-8-4-3-7-13(14)11-19/h3-10,12H,2H2,1H3
InChIKeyRNEGLMQOFNTZHY-UHFFFAOYSA-N
MW274.32 g/mol
LogP4.17
Rot. Bonds3

About 2-(1-ethoxyisoquinolin-4-yl)benzonitrile

2-(1-ethoxyisoquinolin-4-yl)benzonitrile (PubChem CID 175518146) has the molecular formula C18H14N2O and a molecular weight of 274.32 g/mol. Its IUPAC name is 2-(1-ethoxyisoquinolin-4-yl)benzonitrile.

Molecular Properties

Compound Name2-(1-ethoxyisoquinolin-4-yl)benzonitrile
PubChem CID175518146
Molecular FormulaC18H14N2O
Molecular Weight274.32 g/mol
Exact Mass274.11
IUPAC Name2-(1-ethoxyisoquinolin-4-yl)benzonitrile
SMILESCCOc1ncc(-c2ccccc2C#N)c2ccccc12
InChIInChI=1S/C18H14N2O/c1-2-21-18-16-10-6-5-9-15(16)17(12-20-18)14-8-4-3-7-13(14)11-19/h3-10,12H,2H2,1H3
InChIKeyRNEGLMQOFNTZHY-UHFFFAOYSA-N
XLogP4.17
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(6-Methoxynaphthalen-2-yl)isoquinoline
CID 24754344
3-(6-Ethoxynaphthalen-2-yl)pyridine
CID 11557864
N,N-diethyl-3-(6-methyl-8-phenyl-5,6,7,8-tetrahydro-2,6-naphthyridin-3-yloxy)propan-1-amine
CID 15983457
4-(6-Methoxy-3-methyl-3,4-dihydronaphthalen-2-yl)isoquinoline
CID 25034428
1-Phenyl-4-(pyridin-3-ylmethoxy)phthalazine
CID 2946660
5-(4-Phenoxybutoxy)isoquinoline
CID 45271233
3-(4-Methoxyphenyl)isoquinoline
CID 2752930
2-Methoxy-6-phenyl-4-pyridin-4-ylpyridine-3-carbonitrile
CID 154644621
4-(4-Fluorophenyl)-2-prop-2-enoxy-6-pyridin-2-ylpyridine-3-carbonitrile
CID 154644717
1-Methoxyisoquinoline
CID 141052
4-Methoxy-2-(2-naphthyloxy)nicotinonitrile
CID 1484357
2-(4-Methoxyphenoxy)-4-phenylpyridine-3-carbonitrile
CID 1487474

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethoxyisoquinolin-4-yl)benzonitrile?
The IUPAC name of 2-(1-ethoxyisoquinolin-4-yl)benzonitrile (CID 175518146) is 2-(1-ethoxyisoquinolin-4-yl)benzonitrile.
What is the SMILES notation for 2-(1-ethoxyisoquinolin-4-yl)benzonitrile?
The canonical SMILES for 2-(1-ethoxyisoquinolin-4-yl)benzonitrile is CCOc1ncc(-c2ccccc2C#N)c2ccccc12.
What is the InChIKey of 2-(1-ethoxyisoquinolin-4-yl)benzonitrile?
The InChIKey is RNEGLMQOFNTZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O/c1-2-21-18-16-10-6-5-9-15(16)17(12-20-18)14-8-4-3-7-13(14)11-19/h3-10,12H,2H2,1H3.
What are the key properties of 2-(1-ethoxyisoquinolin-4-yl)benzonitrile?
2-(1-ethoxyisoquinolin-4-yl)benzonitrile has a molecular weight of 274.32 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethoxyisoquinolin-4-yl)benzonitrile is sourced from PubChem (CID 175518146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).